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CHEMBRIDGE-ZINC00995753

 MMsINC code: MMs00651021
Type: Neutral
Formula: C18H18Cl2N2O2S
SMILES:   Clc1cc(Cl)ccc1C(=O)Nc1sc2c(CCCCCC2)c1C(=O)N
InChI:   InChI=1/C18H18Cl2N2O2S/c19-10-7-8-11(13(20)9-10)17(24)22-18-15(16(21)23)12-5-3-1-2-4-6-14(12)25-18/h7-9H,1-6H2,(H2,21,23)(H,22,24)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=125.31 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.326 g/mol  logS: -7.15983  SlogP: 5.06504  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0455658  Sterimol/B1: 3.23046  Sterimol/B2: 3.68631  Sterimol/B3: 4.17246
  Sterimol/B4: 6.30547  Sterimol/L: 17.7624 
 
 Surface and Volume Properties
  Accessible surface: 592.897  Positive charged surface: 303.306  Negative charged surface: 289.591  Volume: 336
  Hydrophobic surface: 482.155  Hydrophilic surface: 110.742
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.