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COMGENEX-ZINC06696734

 MMsINC code: MMs01188559
Type: Neutral
Formula: C24H34N4OS
SMILES:   S1c2cc(ccc2-n2c1nc(C(C)(C)C)c2CN1CCN(CC1)C(=O)CC(C)C)C
InChI:   InChI=1/C24H34N4OS/c1-16(2)13-21(29)27-11-9-26(10-12-27)15-19-22(24(4,5)6)25-23-28(19)18-8-7-17(3)14-20(18)30-23/h7-8,14,16H,9-13,15H2,1-6H3

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Potential Energy
Epot(MMFF94)=124.77 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 426.629 g/mol  logS: -5.78474  SlogP: 4.89952  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.102933  Sterimol/B1: 2.32397  Sterimol/B2: 3.2316  Sterimol/B3: 4.35342
  Sterimol/B4: 11.6229  Sterimol/L: 16.6422 
 
 Surface and Volume Properties
  Accessible surface: 696.731  Positive charged surface: 470.6  Negative charged surface: 226.131  Volume: 430.75
  Hydrophobic surface: 562.398  Hydrophilic surface: 134.333
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs01188560
COMGENEX-ZINC06696734