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ENAMINE-ZINC01513938

 MMsINC code: MMs01242388
Type: Neutral
Formula: C17H15N3O3S2
SMILES:   s1ccnc1NS(=O)(=O)c1ccc(NC(=O)Cc2ccccc2)cc1
InChI:   InChI=1/C17H15N3O3S2/c21-16(12-13-4-2-1-3-5-13)19-14-6-8-15(9-7-14)25(22,23)20-17-18-10-11-24-17/h1-11H,12H2,(H,18,20)(H,19,21)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.5585 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 373.457 g/mol  logS: -4.54955  SlogP: 3.12507  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.059837  Sterimol/B1: 3.60461  Sterimol/B2: 4.13077  Sterimol/B3: 4.35016
  Sterimol/B4: 5.27953  Sterimol/L: 18.1421 
 
 Surface and Volume Properties
  Accessible surface: 603.805  Positive charged surface: 334.367  Negative charged surface: 269.438  Volume: 320
  Hydrophobic surface: 451.967  Hydrophilic surface: 151.838
 
 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.