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ENAMINE-ZINC03419298

 MMsINC code: MMs01430925
Type: Neutral
Formula: C25H18N4O2S2
SMILES:   s1cccc1S(=O)(=O)Nc1ccc(cc1)-c1nc(c(nn1)-c1ccccc1)-c1ccccc1
InChI:   InChI=1/C25H18N4O2S2/c30-33(31,22-12-7-17-32-22)29-21-15-13-20(14-16-21)25-26-23(18-8-3-1-4-9-18)24(27-28-25)19-10-5-2-6-11-19/h1-17,29H

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Potential Energy
Epot(MMFF94)=172.916 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 470.577 g/mol  logS: -8.91087  SlogP: 5.7349  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0911277  Sterimol/B1: 2.7042  Sterimol/B2: 4.43717  Sterimol/B3: 4.74964
  Sterimol/B4: 8.67807  Sterimol/L: 18.8405 
 
 Surface and Volume Properties
  Accessible surface: 702.275  Positive charged surface: 326.947  Negative charged surface: 365.725  Volume: 414.75
  Hydrophobic surface: 564.61  Hydrophilic surface: 137.665
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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: 0
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Ions/Tautomers related molecules: no related molecules available.