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ENAMINE-ZINC02655681

 MMsINC code: MMs01278698
Type: Neutral
Formula: C24H21N5O3S
SMILES:   s1cc(nc1NC(=O)\C=C\c1cn(nc1-c1cccnc1)-c1ccccc1)CC(OCC)=O
InChI:   InChI=1/C24H21N5O3S/c1-2-32-22(31)13-19-16-33-24(26-19)27-21(30)11-10-18-15-29(20-8-4-3-5-9-20)28-23(18)17-7-6-12-25-14-17/h3-12,14-16H,2,13H2,1H3,(H,26,27,30)/b11-10+

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Potential Energy
Epot(MMFF94)=100.864 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 459.53 g/mol  logS: -5.54634  SlogP: 4.14827  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0162127  Sterimol/B1: 2.62196  Sterimol/B2: 4.3975  Sterimol/B3: 5.42897
  Sterimol/B4: 9.64998  Sterimol/L: 21.5737 
 
 Surface and Volume Properties
  Accessible surface: 790.034  Positive charged surface: 460.219  Negative charged surface: 329.815  Volume: 428.25
  Hydrophobic surface: 613.586  Hydrophilic surface: 176.448
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.