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PUBCHEM-ZINC02070407

 MMsINC code: MMs02869300
Type: Neutral
Formula: C30H27N3O6S
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)-c1ccccc1C(O)=O
InChI:   InChI=1/C30H27N3O6S/c1-5-38-29(37)25-17(2)31-30-33(26(25)18-10-12-19(13-11-18)32(3)4)27(34)24(40-30)16-20-14-15-23(39-20)21-8-6-7-9-22(21)28(35)36/h6-16,26H,5H2,1-4H3,(H,35,36)/b24-16-/t26-/m1/s1

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Potential Energy
Epot(MMFF94)=137.174 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 557.627 g/mol  logS: -8.36344  SlogP: 5.6706  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0929697  Sterimol/B1: 3.06932  Sterimol/B2: 4.92321  Sterimol/B3: 6.12499
  Sterimol/B4: 8.10993  Sterimol/L: 20.6515 
 
 Surface and Volume Properties
  Accessible surface: 826.832  Positive charged surface: 548.681  Negative charged surface: 278.151  Volume: 509.125
  Hydrophobic surface: 650.018  Hydrophilic surface: 176.814
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs02869301
PUBCHEM-ZINC02070407