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PUBCHEM-ZINC05479913

 MMsINC code: MMs03281258
Type: Neutral
Formula: C16H16ClN5OS
SMILES:   Clc1ccc(NC(=O)Nc2ccc(cc2)/C(=N/NC(=S)N)/C)cc1
InChI:   InChI=1/C16H16ClN5OS/c1-10(21-22-15(18)24)11-2-6-13(7-3-11)19-16(23)20-14-8-4-12(17)5-9-14/h2-9H,1H3,(H3,18,22,24)(H2,19,20,23)/b21-10-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.7142 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 361.857 g/mol  logS: -5.47858  SlogP: 3.5412  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.018959  Sterimol/B1: 1.969  Sterimol/B2: 2.81127  Sterimol/B3: 2.81892
  Sterimol/B4: 8.30811  Sterimol/L: 19.9216 
 
 Surface and Volume Properties
  Accessible surface: 627.461  Positive charged surface: 316.546  Negative charged surface: 310.915  Volume: 320.875
  Hydrophobic surface: 406.693  Hydrophilic surface: 220.768
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.