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CHEMDIV-ZINC00975362

 MMsINC code: MMs00860748
Type: Neutral
Formula: C18H15Cl2N3O2S
SMILES:   Clc1cc(Cl)ccc1OCc1sc(nn1)NC(=O)CCc1ccccc1
InChI:   InChI=1/C18H15Cl2N3O2S/c19-13-7-8-15(14(20)10-13)25-11-17-22-23-18(26-17)21-16(24)9-6-12-4-2-1-3-5-12/h1-5,7-8,10H,6,9,11H2,(H,21,23,24)

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Potential Energy
Epot(MMFF94)=72.0743 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.309 g/mol  logS: -6.35515  SlogP: 5.26157  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0131206  Sterimol/B1: 3.21698  Sterimol/B2: 3.42632  Sterimol/B3: 3.8734
  Sterimol/B4: 4.72114  Sterimol/L: 23.6311 
 
 Surface and Volume Properties
  Accessible surface: 673.237  Positive charged surface: 296.804  Negative charged surface: 376.433  Volume: 348.75
  Hydrophobic surface: 570.09  Hydrophilic surface: 103.147
 
 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.