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CHEMBRIDGE-ZINC01187305

 MMsINC code: MMs00683803
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-/m0/s1

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Potential Energy
Epot(MMFF94)=195.349 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: 0.0513762  Sterimol/B1: 3.06922  Sterimol/B2: 3.57508  Sterimol/B3: 3.57613
  Sterimol/B4: 9.65011  Sterimol/L: 18.9629 
 
 Surface and Volume Properties
  Accessible surface: 676.844  Positive charged surface: 427.586  Negative charged surface: 249.257  Volume: 373.125
  Hydrophobic surface: 494.407  Hydrophilic surface: 182.437
 
 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.