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ASINEX-ZINC01371508

 MMsINC code: MMs00250417
Type: Neutral
Formula: C22H22N4O2S2
SMILES:   s1c(nnc1SCC(=O)NC(c1ccccc1)c1ccccc1)NC(=O)C1CCC1
InChI:   InChI=1/C22H22N4O2S2/c27-18(14-29-22-26-25-21(30-22)24-20(28)17-12-7-13-17)23-19(15-8-3-1-4-9-15)16-10-5-2-6-11-16/h1-6,8-11,17,19H,7,12-14H2,(H,23,27)(H,24,25,28)

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Potential Energy
Epot(MMFF94)=85.6265 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 438.576 g/mol  logS: -7.68077  SlogP: 4.3701  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0527544  Sterimol/B1: 2.35376  Sterimol/B2: 4.07856  Sterimol/B3: 5.07291
  Sterimol/B4: 9.18394  Sterimol/L: 20.4074 
 
 Surface and Volume Properties
  Accessible surface: 745.961  Positive charged surface: 275.759  Negative charged surface: 302.533  Volume: 404.125
  Hydrophobic surface: 588.41  Hydrophilic surface: 157.551
 
 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.