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ENAMINE-ZINC03222927

 MMsINC code: MMs01314516
Type: Neutral
Formula: C21H17N3O2S2
SMILES:   s1c2cc(ccc2nc1-c1ccc(NC(=O)CSc2[n+]([O-])cccc2)cc1)C
InChI:   InChI=1/C21H17N3O2S2/c1-14-5-10-17-18(12-14)28-21(23-17)15-6-8-16(9-7-15)22-19(25)13-27-20-4-2-3-11-24(20)26/h2-12H,13H2,1H3,(H,22,25)

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Potential Energy
Epot(MMFF94)=121.219 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.518 g/mol  logS: -7.63381  SlogP: 4.63592  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00896616  Sterimol/B1: 3.02037  Sterimol/B2: 3.09981  Sterimol/B3: 4.33688
  Sterimol/B4: 4.70821  Sterimol/L: 23.79 
 
 Surface and Volume Properties
  Accessible surface: 683.981  Positive charged surface: 341.997  Negative charged surface: 341.985  Volume: 368.125
  Hydrophobic surface: 546.986  Hydrophilic surface: 136.995
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.