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ENAMINE-ZINC06905591

 MMsINC code: MMs01712180
Type: Neutral
Formula: C17H12Cl2N4O2S
SMILES:   Clc1cc(cnc1Cl)C(=O)Nc1scc(n1)-c1ccc(NC(=O)C)cc1
InChI:   InChI=1/C17H12Cl2N4O2S/c1-9(24)21-12-4-2-10(3-5-12)14-8-26-17(22-14)23-16(25)11-6-13(18)15(19)20-7-11/h2-8H,1H3,(H,21,24)(H,22,23,25)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.5872 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.281 g/mol  logS: -5.95257  SlogP: 4.7226  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00356802  Sterimol/B1: 2.54346  Sterimol/B2: 2.54759  Sterimol/B3: 3.77881
  Sterimol/B4: 5.30357  Sterimol/L: 21.705 
 
 Surface and Volume Properties
  Accessible surface: 629.359  Positive charged surface: 285.403  Negative charged surface: 343.955  Volume: 335.5
  Hydrophobic surface: 492.954  Hydrophilic surface: 136.405
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.