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CHEMBRIDGE-ZINC01187306

 MMsINC code: MMs00683804
Type: Neutral
Formula: C20H24N2O3S2
SMILES:   s1c2c(CC(OC2)(CC)C)c(C(OCC)=O)c1NC(=S)Nc1ccccc1
InChI:   InChI=1/C20H24N2O3S2/c1-4-20(3)11-14-15(12-25-20)27-17(16(14)18(23)24-5-2)22-19(26)21-13-9-7-6-8-10-13/h6-10H,4-5,11-12H2,1-3H3,(H2,21,22,26)/t20-/m1/s1

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Potential Energy
Epot(MMFF94)=196.261 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.555 g/mol  logS: -6.45182  SlogP: 5.24147  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0523812  Sterimol/B1: 2.77  Sterimol/B2: 3.48555  Sterimol/B3: 3.67367
  Sterimol/B4: 9.84717  Sterimol/L: 18.9834 
 
 Surface and Volume Properties
  Accessible surface: 672.601  Positive charged surface: 423.926  Negative charged surface: 248.676  Volume: 372.625
  Hydrophobic surface: 490.066  Hydrophilic surface: 182.535
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  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: 1
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Ions/Tautomers related molecules: no related molecules available.