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ENAMINE-ZINC03251407

 MMsINC code: MMs01330849
Type: Neutral
Formula: C20H21ClN4S
SMILES:   Clc1ccccc1N1CCN(CC1)c1nc(nc2sc3CCCc3c12)C
InChI:   InChI=1/C20H21ClN4S/c1-13-22-19(18-14-5-4-8-17(14)26-20(18)23-13)25-11-9-24(10-12-25)16-7-3-2-6-15(16)21/h2-3,6-7H,4-5,8-12H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=199.894 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.935 g/mol  logS: -5.9621  SlogP: 4.46836  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0621785  Sterimol/B1: 1.969  Sterimol/B2: 3.5352  Sterimol/B3: 3.63038
  Sterimol/B4: 10.382  Sterimol/L: 16.2837 
 
 Surface and Volume Properties
  Accessible surface: 624.727  Positive charged surface: 389.857  Negative charged surface: 230.978  Volume: 357.375
  Hydrophobic surface: 569.406  Hydrophilic surface: 55.321
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.