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ENAMINE-ZINC05119743

 MMsINC code: MMs01589143
Type: Neutral
Formula: C17H15N3O4S2
SMILES:   s1cccc1S(=O)(=O)Nc1ccccc1C(=O)N\N=C(\C)/c1occc1
InChI:   InChI=1/C17H15N3O4S2/c1-12(15-8-4-10-24-15)18-19-17(21)13-6-2-3-7-14(13)20-26(22,23)16-9-5-11-25-16/h2-11,20H,1H3,(H,19,21)/b18-12+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.478 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 389.456 g/mol  logS: -5.22273  SlogP: 3.2959  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.108618  Sterimol/B1: 3.89827  Sterimol/B2: 3.91843  Sterimol/B3: 5.26247
  Sterimol/B4: 7.04541  Sterimol/L: 16.4403 
 
 Surface and Volume Properties
  Accessible surface: 616.373  Positive charged surface: 285.571  Negative charged surface: 330.802  Volume: 330
  Hydrophobic surface: 490.081  Hydrophilic surface: 126.292
 
 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.