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ENAMINE-ZINC03571200

 MMsINC code: MMs01513835
Type: Neutral
Formula: C15H11ClN4OS
SMILES:   Clc1ccc(nc1)NC(=O)CSc1ncnc2c1cccc2
InChI:   InChI=1/C15H11ClN4OS/c16-10-5-6-13(17-7-10)20-14(21)8-22-15-11-3-1-2-4-12(11)18-9-19-15/h1-7,9H,8H2,(H,17,20,21)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.573 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 330.799 g/mol  logS: -5.25092  SlogP: 3.409  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00251258  Sterimol/B1: 2.29943  Sterimol/B2: 2.44909  Sterimol/B3: 2.55509
  Sterimol/B4: 7.11843  Sterimol/L: 18.8084 
 
 Surface and Volume Properties
  Accessible surface: 551.028  Positive charged surface: 303.796  Negative charged surface: 241.696  Volume: 285.25
  Hydrophobic surface: 401.351  Hydrophilic surface: 149.677
 
 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.