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ENAMINE-ZINC02640139

 MMsINC code: MMs01268551
Type: Neutral
Formula: C23H23N7OS
SMILES:   S(CC(=O)Nc1n(nc(c1)-c1ccc(cc1)C)-c1ccccc1)c1nnc(n1N)C1CC1
InChI:   InChI=1/C23H23N7OS/c1-15-7-9-16(10-8-15)19-13-20(30(28-19)18-5-3-2-4-6-18)25-21(31)14-32-23-27-26-22(29(23)24)17-11-12-17/h2-10,13,17H,11-12,14,24H2,1H3,(H,25,31)

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Potential Energy
Epot(MMFF94)=139.893 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 445.551 g/mol  logS: -7.21094  SlogP: 3.76122  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0118277  Sterimol/B1: 2.38585  Sterimol/B2: 2.82381  Sterimol/B3: 3.1106
  Sterimol/B4: 12.5142  Sterimol/L: 21.815 
 
 Surface and Volume Properties
  Accessible surface: 773.695  Positive charged surface: 426.79  Negative charged surface: 346.905  Volume: 419.25
  Hydrophobic surface: 554.952  Hydrophilic surface: 218.743
 
 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.