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ENAMINE-ZINC07141273

 MMsINC code: MMs01722937
Type: Neutral
Formula: C23H17N5OS
SMILES:   s1cccc1-c1nc2c(cccc2)c(c1)C(=O)Nc1n(nc(c1)C)-c1ncccc1
InChI:   InChI=1/C23H17N5OS/c1-15-13-22(28(27-15)21-10-4-5-11-24-21)26-23(29)17-14-19(20-9-6-12-30-20)25-18-8-3-2-7-16(17)18/h2-14H,1H3,(H,26,29)

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Potential Energy
Epot(MMFF94)=131.786 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.489 g/mol  logS: -5.79282  SlogP: 5.10472  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00863973  Sterimol/B1: 2.30581  Sterimol/B2: 2.94456  Sterimol/B3: 3.50289
  Sterimol/B4: 10.4572  Sterimol/L: 14.914 
 
 Surface and Volume Properties
  Accessible surface: 658.927  Positive charged surface: 349.241  Negative charged surface: 304.393  Volume: 382
  Hydrophobic surface: 591.616  Hydrophilic surface: 67.311
 
 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: 0
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Ions/Tautomers related molecules: no related molecules available.