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IBS-ZINC02217079

 MMsINC code: MMs01805906
Type: Neutral
Formula: C16H15ClN4O2S
SMILES:   Clc1cc(OC)c(NC(=O)CSc2[nH]c3cccnc3n2)cc1C
InChI:   InChI=1/C16H15ClN4O2S/c1-9-6-12(13(23-2)7-10(9)17)19-14(22)8-24-16-20-11-4-3-5-18-15(11)21-16/h3-7H,8H2,1-2H3,(H,19,22)(H,18,20,21)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.5926 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 362.841 g/mol  logS: -6.34821  SlogP: 3.65912  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0112105  Sterimol/B1: 2.1225  Sterimol/B2: 2.53781  Sterimol/B3: 3.14518
  Sterimol/B4: 8.84826  Sterimol/L: 19.6695 
 
 Surface and Volume Properties
  Accessible surface: 603.535  Positive charged surface: 369.679  Negative charged surface: 233.856  Volume: 315.75
  Hydrophobic surface: 449.145  Hydrophilic surface: 154.39
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.