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CHEMDIV-ZINC04118938

 MMsINC code: MMs00927911
Type: Neutral
Formula: C19H15ClN4O2S
SMILES:   Clc1ccc(cc1)Cn1nc(NC(=O)c2noc(c2)-c2sccc2)cc1C
InChI:   InChI=1/C19H15ClN4O2S/c1-12-9-18(22-24(12)11-13-4-6-14(20)7-5-13)21-19(25)15-10-16(26-23-15)17-3-2-8-27-17/h2-10H,11H2,1H3,(H,21,22,25)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.052 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.874 g/mol  logS: -5.62876  SlogP: 5.12842  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0410473  Sterimol/B1: 2.3935  Sterimol/B2: 4.11127  Sterimol/B3: 4.54046
  Sterimol/B4: 7.92639  Sterimol/L: 20.412 
 
 Surface and Volume Properties
  Accessible surface: 648.893  Positive charged surface: 298.891  Negative charged surface: 350.002  Volume: 351.875
  Hydrophobic surface: 529.218  Hydrophilic surface: 119.675
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.