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COMGENEX-ZINC00961905

 MMsINC code: MMs01128162
Type: Neutral
Formula: C21H32N2O3S
SMILES:   s1cc(nc1CN(C(=O)CCC1CCCC1)C1CCCCC1)C(OCC)=O
InChI:   InChI=1/C21H32N2O3S/c1-2-26-21(25)18-15-27-19(22-18)14-23(17-10-4-3-5-11-17)20(24)13-12-16-8-6-7-9-16/h15-17H,2-14H2,1H3

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Potential Energy
Epot(MMFF94)=64.3641 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.564 g/mol  logS: -5.14266  SlogP: 5.2179  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.100741  Sterimol/B1: 3.29142  Sterimol/B2: 3.45603  Sterimol/B3: 4.29099
  Sterimol/B4: 10.6402  Sterimol/L: 15.4133 
 
 Surface and Volume Properties
  Accessible surface: 708.877  Positive charged surface: 518.213  Negative charged surface: 190.664  Volume: 394.625
  Hydrophobic surface: 608.985  Hydrophilic surface: 99.892
 
 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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.