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COMGENEX-ZINC04211636

 MMsINC code: MMs01130692
Type: Neutral
Formula: C23H24N4OS
SMILES:   S(Cc1cc(ccc1)C#N)c1nnc(n1C1CCCCC1)-c1ccc(OC)cc1
InChI:   InChI=1/C23H24N4OS/c1-28-21-12-10-19(11-13-21)22-25-26-23(27(22)20-8-3-2-4-9-20)29-16-18-7-5-6-17(14-18)15-24/h5-7,10-14,20H,2-4,8-9,16H2,1H3

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Potential Energy
Epot(MMFF94)=88.8318 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.538 g/mol  logS: -7.82654  SlogP: 5.98478  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0704996  Sterimol/B1: 2.97223  Sterimol/B2: 4.30414  Sterimol/B3: 4.71587
  Sterimol/B4: 7.87461  Sterimol/L: 20.3552 
 
 Surface and Volume Properties
  Accessible surface: 700.922  Positive charged surface: 443.544  Negative charged surface: 257.378  Volume: 396.75
  Hydrophobic surface: 556.494  Hydrophilic surface: 144.428
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 1
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Ions/Tautomers related molecules


MMs01130693
COMGENEX-ZINC04211636