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PUBCHEM-ZINC06354189

 MMsINC code: MMs03682408
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)-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)/b24-16+/t26-/m0/s1

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Potential Energy
Epot(MMFF94)=133.382 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: 0.423814  Sterimol/B1: 2.68802  Sterimol/B2: 3.32182  Sterimol/B3: 9.4028
  Sterimol/B4: 10.3038  Sterimol/L: 15.7556 
 
 Surface and Volume Properties
  Accessible surface: 831.514  Positive charged surface: 530.251  Negative charged surface: 301.263  Volume: 506.125
  Hydrophobic surface: 626.363  Hydrophilic surface: 205.151
 
 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


MMs03682409
PUBCHEM-ZINC06354189