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ENAMINE-ZINC06024243

 MMsINC code: MMs01649884
Type: Neutral
Formula: C19H18N4O3S2
SMILES:   s1cc(nc1NC(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1)-c1cccnc1
InChI:   InChI=1/C19H18N4O3S2/c24-18(22-19-21-17(13-27-19)15-4-3-9-20-12-15)14-5-7-16(8-6-14)28(25,26)23-10-1-2-11-23/h3-9,12-13H,1-2,10-11H2,(H,21,22,24)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.8947 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.51 g/mol  logS: -4.42922  SlogP: 3.2419  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0410403  Sterimol/B1: 2.49238  Sterimol/B2: 4.19794  Sterimol/B3: 4.36063
  Sterimol/B4: 6.90911  Sterimol/L: 20.1529 
 
 Surface and Volume Properties
  Accessible surface: 659.34  Positive charged surface: 394.284  Negative charged surface: 265.056  Volume: 362.625
  Hydrophobic surface: 523.14  Hydrophilic surface: 136.2
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.