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PUBCHEM-ZINC01376070

 MMsINC code: MMs02800271
Type: Neutral
Formula: C17H13ClN4O2S
SMILES:   Clc1cc(ccc1)C(=O)Nc1sc(C(=O)Nc2cccnc2)c(n1)C
InChI:   InChI=1/C17H13ClN4O2S/c1-10-14(16(24)21-13-6-3-7-19-9-13)25-17(20-10)22-15(23)11-4-2-5-12(18)8-11/h2-9H,1H3,(H,21,24)(H,20,22,23)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.4645 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 372.836 g/mol  logS: -4.73869  SlogP: 4.00452  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00917641  Sterimol/B1: 2.26079  Sterimol/B2: 2.52524  Sterimol/B3: 3.03722
  Sterimol/B4: 7.9088  Sterimol/L: 19.4969 
 
 Surface and Volume Properties
  Accessible surface: 605.525  Positive charged surface: 327.486  Negative charged surface: 278.039  Volume: 321.125
  Hydrophobic surface: 491.148  Hydrophilic surface: 114.377
 
 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.