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IFLAB-ZINC00945098

 MMsINC code: MMs01981388
Type: Neutral
Formula: C17H15ClN4O3S2
SMILES:   Clc1sc(cc1)C(=O)Nc1ccc(S(=O)(=O)Nc2nc(cc(n2)C)C)cc1
InChI:   InChI=1/C17H15ClN4O3S2/c1-10-9-11(2)20-17(19-10)22-27(24,25)13-5-3-12(4-6-13)21-16(23)14-7-8-15(18)26-14/h3-9H,1-2H3,(H,21,23)(H,19,20,22)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=15.7782 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 422.917 g/mol  logS: -6.00031  SlogP: 3.86144  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0648964  Sterimol/B1: 2.3892  Sterimol/B2: 2.49845  Sterimol/B3: 5.34997
  Sterimol/B4: 8.116  Sterimol/L: 19.1874 
 
 Surface and Volume Properties
  Accessible surface: 630.775  Positive charged surface: 281.564  Negative charged surface: 349.211  Volume: 348.5
  Hydrophobic surface: 486.594  Hydrophilic surface: 144.181
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.