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COMGENEX-ZINC04589366

 MMsINC code: MMs01150067
Type: Neutral
Formula: C16H24N2O3S3
SMILES:   S1CCN(C(=O)c2sccc2)C12CCN(S(=O)(=O)CCCC)CC2
InChI:   InChI=1/C16H24N2O3S3/c1-2-3-13-24(20,21)17-8-6-16(7-9-17)18(10-12-23-16)15(19)14-5-4-11-22-14/h4-5,11H,2-3,6-10,12-13H2,1H3

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Potential Energy
Epot(MMFF94)=163.638 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.577 g/mol  logS: -3.90899  SlogP: 2.8591  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0721316  Sterimol/B1: 3.59027  Sterimol/B2: 3.64062  Sterimol/B3: 5.74677
  Sterimol/B4: 6.06136  Sterimol/L: 16.0375 
 
 Surface and Volume Properties
  Accessible surface: 597.67  Positive charged surface: 369.843  Negative charged surface: 227.827  Volume: 341.125
  Hydrophobic surface: 483.541  Hydrophilic surface: 114.129
 
 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: no related molecules available.