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ENAMINE-ZINC03324894

 MMsINC code: MMs01372486
Type: Neutral
Formula: C20H18ClN5OS
SMILES:   Clc1ccc(nc1C(=O)Nc1sc2cc(ccc2n1)CC)-n1nc(cc1C)C
InChI:   InChI=1/C20H18ClN5OS/c1-4-13-5-7-15-16(10-13)28-20(22-15)24-19(27)18-14(21)6-8-17(23-18)26-12(3)9-11(2)25-26/h5-10H,4H2,1-3H3,(H,22,24,27)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=104.083 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.917 g/mol  logS: -6.35188  SlogP: 4.96191  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0170075  Sterimol/B1: 2.21155  Sterimol/B2: 3.37411  Sterimol/B3: 4.40234
  Sterimol/B4: 7.84843  Sterimol/L: 20.717 
 
 Surface and Volume Properties
  Accessible surface: 669.281  Positive charged surface: 361.635  Negative charged surface: 307.646  Volume: 370.375
  Hydrophobic surface: 559.451  Hydrophilic surface: 109.83
 
 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.