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ASINEX-ZINC01377362

 MMsINC code: MMs00251365
Type: Neutral
Formula: C20H20ClN3O2S2
SMILES:   Clc1cc(NC(=O)CSc2nc(nc3sc(C)c(c23)C)C2CC2)c(OC)cc1
InChI:   InChI=1/C20H20ClN3O2S2/c1-10-11(2)28-20-17(10)19(23-18(24-20)12-4-5-12)27-9-16(25)22-14-8-13(21)6-7-15(14)26-3/h6-8,12H,4-5,9H2,1-3H3,(H,22,25)

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Potential Energy
Epot(MMFF94)=111.148 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 433.984 g/mol  logS: -7.43408  SlogP: 5.57834  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.028565  Sterimol/B1: 2.87549  Sterimol/B2: 3.13954  Sterimol/B3: 3.66764
  Sterimol/B4: 9.96885  Sterimol/L: 17.5501 
 
 Surface and Volume Properties
  Accessible surface: 711.867  Positive charged surface: 409.228  Negative charged surface: 297.902  Volume: 384.5
  Hydrophobic surface: 575.233  Hydrophilic surface: 136.634
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.