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CHEMSTAR-ZINC04178035

 MMsINC code: MMs01110098
Type: Neutral
Formula: C34H36N2O6S2
SMILES:   s1c(Cc2ccccc2)c(C)c(C(OC)=O)c1NC(=O)CCCCC(=O)Nc1sc(Cc2ccccc2
)c(C)c1C(OC)=O
InChI:   InChI=1/C34H36N2O6S2/c1-21-25(19-23-13-7-5-8-14-23)43-31(29(21)33(39)41-3)35-27(37)17-11-12-18-28(38)36-32-30(34(40)42-4)22(2)26(44-32)20-24-15-9-6-10-16-24/h5-10,13-16H,11-12,17-20H2,1-4H3,(H,35,37)(H,36,38)

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Potential Energy
Epot(MMFF94)=158.131 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 632.802 g/mol  logS: -8.6769  SlogP: 7.31878  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0442094  Sterimol/B1: 3.05611  Sterimol/B2: 5.92279  Sterimol/B3: 7.06574
  Sterimol/B4: 8.46614  Sterimol/L: 25.2321 
 
 Surface and Volume Properties
  Accessible surface: 1027.19  Positive charged surface: 655.885  Negative charged surface: 371.302  Volume: 598.375
  Hydrophobic surface: 888.977  Hydrophilic surface: 138.213
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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: no related molecules available.