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ENAMINE-ZINC03216424

 MMsINC code: MMs01310335
Type: Neutral
Formula: C23H19N5O2S
SMILES:   s1c2n(nc(c2cc1C(=O)NN1CC(=O)C(c2ccccc2)=C1N)C)-c1ccccc1
InChI:   InChI=1/C23H19N5O2S/c1-14-17-12-19(31-23(17)28(25-14)16-10-6-3-7-11-16)22(30)26-27-13-18(29)20(21(27)24)15-8-4-2-5-9-15/h2-12H,13,24H2,1H3,(H,26,30)

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Potential Energy
Epot(MMFF94)=143.642 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 429.504 g/mol  logS: -6.7654  SlogP: 3.25242  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0513366  Sterimol/B1: 1.969  Sterimol/B2: 3.25402  Sterimol/B3: 5.26644
  Sterimol/B4: 9.5142  Sterimol/L: 20.9614 
 
 Surface and Volume Properties
  Accessible surface: 709.108  Positive charged surface: 383.491  Negative charged surface: 319.941  Volume: 395.5
  Hydrophobic surface: 558.101  Hydrophilic surface: 151.007
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.