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ENAMINE-ZINC03498894

 MMsINC code: MMs01475596
Type: Neutral
Formula: C16H15ClN6OS
SMILES:   Clc1ccc(nc1)NC(=O)C(Sc1nnnn1-c1ccc(cc1)C)C
InChI:   InChI=1/C16H15ClN6OS/c1-10-3-6-13(7-4-10)23-16(20-21-22-23)25-11(2)15(24)19-14-8-5-12(17)9-18-14/h3-9,11H,1-2H3,(H,18,19,24)/t11-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=97.3857 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 374.856 g/mol  logS: -5.26144  SlogP: 3.13842  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0247801  Sterimol/B1: 2.63516  Sterimol/B2: 2.9369  Sterimol/B3: 3.45623
  Sterimol/B4: 8.37989  Sterimol/L: 18.2166 
 
 Surface and Volume Properties
  Accessible surface: 625.05  Positive charged surface: 298.464  Negative charged surface: 292.466  Volume: 326.5
  Hydrophobic surface: 491.609  Hydrophilic surface: 133.441
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.