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COMGENEX-ZINC06777547

 MMsINC code: MMs01209920
Type: Neutral
Formula: C14H22N2O3S3
SMILES:   S1C(C)C(=O)N(CCN(S(=O)(=O)CCC)C)C1c1sccc1
InChI:   InChI=1/C14H22N2O3S3/c1-4-10-22(18,19)15(3)7-8-16-13(17)11(2)21-14(16)12-6-5-9-20-12/h5-6,9,11,14H,4,7-8,10H2,1-3H3/t11-,14-/m1/s1

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Potential Energy
Epot(MMFF94)=23.4888 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 362.539 g/mol  logS: -2.99337  SlogP: 2.4777  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.107325  Sterimol/B1: 3.28679  Sterimol/B2: 4.36028  Sterimol/B3: 5.05584
  Sterimol/B4: 7.49781  Sterimol/L: 14.6272 
 
 Surface and Volume Properties
  Accessible surface: 583.3  Positive charged surface: 342.573  Negative charged surface: 240.727  Volume: 325.625
  Hydrophobic surface: 424.54  Hydrophilic surface: 158.76
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.