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ENAMINE-ZINC04883138

 MMsINC code: MMs01561713
Type: Neutral
Formula: C15H20N2O4S2
SMILES:   S(=O)(=O)(CC)c1cc2N(CN3CC(O)CCC3)C(=S)Oc2cc1
InChI:   InChI=1/C15H20N2O4S2/c1-2-23(19,20)12-5-6-14-13(8-12)17(15(22)21-14)10-16-7-3-4-11(18)9-16/h5-6,8,11,18H,2-4,7,9-10H2,1H3/t11-/m1/s1

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Potential Energy
Epot(MMFF94)=67.3457 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 356.467 g/mol  logS: -3.9494  SlogP: 1.3781  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0968833  Sterimol/B1: 2.51483  Sterimol/B2: 3.23377  Sterimol/B3: 4.11144
  Sterimol/B4: 8.99101  Sterimol/L: 13.9197 
 
 Surface and Volume Properties
  Accessible surface: 566.797  Positive charged surface: 338.134  Negative charged surface: 228.664  Volume: 312.375
  Hydrophobic surface: 348.601  Hydrophilic surface: 218.196
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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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Ions/Tautomers related molecules: no related molecules available.