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PUBCHEM-ZINC06354189

 MMsINC code: MMs03682409
Type: Ionized
Formula: C30H26N3O6S-
SMILES:   S\1C=2N(C(C(C(OCC)=O)=C(N=2)C)c2ccc(N(C)C)cc2)C(=O)/C/1=C/c1
oc(cc1)-c1cc(ccc1)C(=O)[O-]
InChI:   InChI=1/C30H27N3O6S/c1-5-38-29(37)25-17(2)31-30-33(26(25)18-9-11-21(12-10-18)32(3)4)27(34)24(40-30)16-22-13-14-23(39-22)19-7-6-8-20(15-19)28(35)36/h6-16,26H,5H2,1-4H3,(H,35,36)/p-1/b24-16+/t26-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.0888 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 556.619 g/mol  logS: -8.62389  SlogP: 4.3359  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.42832  Sterimol/B1: 2.40958  Sterimol/B2: 6.16867  Sterimol/B3: 8.22032
  Sterimol/B4: 10.3968  Sterimol/L: 15.5555 
 
 Surface and Volume Properties
  Accessible surface: 822.723  Positive charged surface: 502.562  Negative charged surface: 320.161  Volume: 512.875
  Hydrophobic surface: 641.975  Hydrophilic surface: 180.748
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 2  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Parent related molecule:


MMs03682408
PUBCHEM-ZINC06354189