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ENAMINE-ZINC05156454

 MMsINC code: MMs01593227
Type: Neutral
Formula: C19H17N2O2S2+
SMILES:   s1cccc1C(=O)/C(/[n+]1ccccc1)=C(/S)\Nc1cc(OC)ccc1
InChI:   InChI=1/C19H16N2O2S2/c1-23-15-8-5-7-14(13-15)20-19(24)17(21-10-3-2-4-11-21)18(22)16-9-6-12-25-16/h2-13H,1H3,(H-,20,22,24)/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=154.278 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 369.489 g/mol  logS: -5.2248  SlogP: 4.0951  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.107156  Sterimol/B1: 3.45814  Sterimol/B2: 3.93115  Sterimol/B3: 4.66493
  Sterimol/B4: 7.45529  Sterimol/L: 15.5017 
 
 Surface and Volume Properties
  Accessible surface: 600.557  Positive charged surface: 335.903  Negative charged surface: 264.654  Volume: 337.25
  Hydrophobic surface: 510.67  Hydrophilic surface: 89.887
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  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.