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ENAMINE-ZINC03455519

 MMsINC code: MMs01453703
Type: Neutral
Formula: C15H19ClN6O2S
SMILES:   Clc1cc(ccc1)-c1nnc(SCC(=O)NC(=O)NC(C)(C)C)n1N
InChI:   InChI=1/C15H19ClN6O2S/c1-15(2,3)19-13(24)18-11(23)8-25-14-21-20-12(22(14)17)9-5-4-6-10(16)7-9/h4-7H,8,17H2,1-3H3,(H2,18,19,23,24)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.2688 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.876 g/mol  logS: -6.38913  SlogP: 2.0287  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0155088  Sterimol/B1: 2.27467  Sterimol/B2: 3.79983  Sterimol/B3: 4.55743
  Sterimol/B4: 4.92771  Sterimol/L: 21.2715 
 
 Surface and Volume Properties
  Accessible surface: 633.316  Positive charged surface: 339.382  Negative charged surface: 293.934  Volume: 335.125
  Hydrophobic surface: 373.275  Hydrophilic surface: 260.041
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.