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COMGENEX-ZINC04527793

 MMsINC code: MMs01145598
Type: Neutral
Formula: C22H24N4OS
SMILES:   s1nc(nc1N1CCCC1C(=O)Nc1cc(C)c(cc1)C)Cc1ccccc1
InChI:   InChI=1/C22H24N4OS/c1-15-10-11-18(13-16(15)2)23-21(27)19-9-6-12-26(19)22-24-20(25-28-22)14-17-7-4-3-5-8-17/h3-5,7-8,10-11,13,19H,6,9,12,14H2,1-2H3,(H,23,27)/t19-/m1/s1

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Potential Energy
Epot(MMFF94)=167.579 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.527 g/mol  logS: -6.3819  SlogP: 4.35321  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0651993  Sterimol/B1: 3.08872  Sterimol/B2: 3.27336  Sterimol/B3: 4.89884
  Sterimol/B4: 9.12543  Sterimol/L: 17.3904 
 
 Surface and Volume Properties
  Accessible surface: 705.516  Positive charged surface: 463.997  Negative charged surface: 241.519  Volume: 381.5
  Hydrophobic surface: 633.294  Hydrophilic surface: 72.222
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.