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COMGENEX-ZINC06694882

 MMsINC code: MMs01186454
Type: Tautomer
Formula: C16H25N3O3S3
SMILES:   S1CC(=O)N(CCN2CCN(S(=O)(=O)CCC)CC2)C1c1sccc1
InChI:   InChI=1/C16H25N3O3S3/c1-2-12-25(21,22)18-8-5-17(6-9-18)7-10-19-15(20)13-24-16(19)14-4-3-11-23-14/h3-4,11,16H,2,5-10,12-13H2,1H3/t16-/m0/s1

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Potential Energy
Epot(MMFF94)=54.6237 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.592 g/mol  logS: -2.71289  SlogP: 1.775  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0685965  Sterimol/B1: 3.3155  Sterimol/B2: 4.44631  Sterimol/B3: 4.82227
  Sterimol/B4: 5.79515  Sterimol/L: 18.6146 
 
 Surface and Volume Properties
  Accessible surface: 658.058  Positive charged surface: 414.818  Negative charged surface: 243.24  Volume: 359
  Hydrophobic surface: 503.86  Hydrophilic surface: 154.198
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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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Parent related molecule:


MMs01186453
COMGENEX-ZINC06694882