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ENAMINE-ZINC06623266

 MMsINC code: MMs01686920
Type: Neutral
Formula: C21H17N3O2S2
SMILES:   s1cc(c2c1ncnc2NS(=O)(=O)\C=C\c1ccccc1)-c1ccc(cc1)C
InChI:   InChI=1/C21H17N3O2S2/c1-15-7-9-17(10-8-15)18-13-27-21-19(18)20(22-14-23-21)24-28(25,26)12-11-16-5-3-2-4-6-16/h2-14H,1H3,(H,22,23,24)/b12-11+

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Potential Energy
Epot(MMFF94)=63.4358 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.518 g/mol  logS: -7.64268  SlogP: 5.07932  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.143274  Sterimol/B1: 2.07645  Sterimol/B2: 4.5208  Sterimol/B3: 4.95815
  Sterimol/B4: 10.5923  Sterimol/L: 14.9949 
 
 Surface and Volume Properties
  Accessible surface: 627.911  Positive charged surface: 309.333  Negative charged surface: 313.473  Volume: 365.875
  Hydrophobic surface: 501.506  Hydrophilic surface: 126.405
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.