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IFLAB-ZINC04942250

 MMsINC code: MMs02069386
Type: Neutral
Formula: C17H15ClN4O3S
SMILES:   Clc1cc(NC(=O)CSc2c3c(ncc2)N(C)C(=O)N(C)C3=O)ccc1
InChI:   InChI=1/C17H15ClN4O3S/c1-21-15-14(16(24)22(2)17(21)25)12(6-7-19-15)26-9-13(23)20-11-5-3-4-10(18)8-11/h3-8H,9H2,1-2H3,(H,20,23)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.1104 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 390.851 g/mol  logS: -4.53116  SlogP: 3.1076  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0124762  Sterimol/B1: 2.72684  Sterimol/B2: 3.45432  Sterimol/B3: 4.04093
  Sterimol/B4: 6.56603  Sterimol/L: 19.2314 
 
 Surface and Volume Properties
  Accessible surface: 619.737  Positive charged surface: 387.777  Negative charged surface: 231.96  Volume: 332
  Hydrophobic surface: 472.781  Hydrophilic surface: 146.956
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.