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ENAMINE-ZINC00655965

 MMsINC code: MMs01234853
Type: Neutral
Formula: C19H19N3O3S2
SMILES:   s1ccnc1NS(=O)(=O)c1ccc(NC(=O)c2ccc(cc2)C(C)C)cc1
InChI:   InChI=1/C19H19N3O3S2/c1-13(2)14-3-5-15(6-4-14)18(23)21-16-7-9-17(10-8-16)27(24,25)22-19-20-11-12-26-19/h3-13H,1-2H3,(H,20,22)(H,21,23)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.6454 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.511 g/mol  logS: -5.99244  SlogP: 4.3196  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0349636  Sterimol/B1: 2.51777  Sterimol/B2: 4.60986  Sterimol/B3: 4.90548
  Sterimol/B4: 5.71715  Sterimol/L: 18.7197 
 
 Surface and Volume Properties
  Accessible surface: 646.704  Positive charged surface: 360.931  Negative charged surface: 285.773  Volume: 354.75
  Hydrophobic surface: 454.094  Hydrophilic surface: 192.61
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.