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ENAMINE-ZINC06609474

 MMsINC code: MMs01686033
Type: Neutral
Formula: C19H17N3O3S2
SMILES:   s1ccnc1NS(=O)(=O)c1ccc(NC(=O)c2cc3CCCc3cc2)cc1
InChI:   InChI=1/C19H17N3O3S2/c23-18(15-5-4-13-2-1-3-14(13)12-15)21-16-6-8-17(9-7-16)27(24,25)22-19-20-10-11-26-19/h4-12H,1-3H2,(H,20,22)(H,21,23)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.4014 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.495 g/mol  logS: -5.8491  SlogP: 3.68484  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0284912  Sterimol/B1: 2.20093  Sterimol/B2: 2.56597  Sterimol/B3: 4.34183
  Sterimol/B4: 8.07628  Sterimol/L: 17.4028 
 
 Surface and Volume Properties
  Accessible surface: 622.129  Positive charged surface: 353.542  Negative charged surface: 268.588  Volume: 346.625
  Hydrophobic surface: 472.727  Hydrophilic surface: 149.402
 
 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.