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COMGENEX-ZINC04910147

 MMsINC code: MMs01167254
Type: Neutral
Formula: C24H27N3O2S
SMILES:   s1c(cnc1NC(=O)CN(C(=O)c1ccc(cc1)-c1ccccc1)CCC(C)C)C
InChI:   InChI=1/C24H27N3O2S/c1-17(2)13-14-27(16-22(28)26-24-25-15-18(3)30-24)23(29)21-11-9-20(10-12-21)19-7-5-4-6-8-19/h4-12,15,17H,13-14,16H2,1-3H3,(H,25,26,28)

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Potential Energy
Epot(MMFF94)=175.481 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 421.565 g/mol  logS: -7.19201  SlogP: 5.24552  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0567577  Sterimol/B1: 1.99474  Sterimol/B2: 3.24982  Sterimol/B3: 4.01892
  Sterimol/B4: 13.2044  Sterimol/L: 18.6792 
 
 Surface and Volume Properties
  Accessible surface: 736.119  Positive charged surface: 426.809  Negative charged surface: 297.804  Volume: 414
  Hydrophobic surface: 616.575  Hydrophilic surface: 119.544
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.