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ENAMINE-ZINC04864245

 MMsINC code: MMs01558868
Type: Neutral
Formula: C17H22N4O4S2
SMILES:   S(CC(=O)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1C)c1nccn1C
InChI:   InChI=1/C17H22N4O4S2/c1-13-3-4-14(27(23,24)21-7-9-25-10-8-21)11-15(13)19-16(22)12-26-17-18-5-6-20(17)2/h3-6,11H,7-10,12H2,1-2H3,(H,19,22)

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Potential Energy
Epot(MMFF94)=78.9639 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.519 g/mol  logS: -3.86819  SlogP: 1.83942  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0334506  Sterimol/B1: 2.16656  Sterimol/B2: 2.26826  Sterimol/B3: 4.87171
  Sterimol/B4: 10.345  Sterimol/L: 18.0464 
 
 Surface and Volume Properties
  Accessible surface: 659.294  Positive charged surface: 467.562  Negative charged surface: 191.732  Volume: 361.625
  Hydrophobic surface: 497.931  Hydrophilic surface: 161.363
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.