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ENAMINE-ZINC02648832

 MMsINC code: MMs01273968
Type: Neutral
Formula: C15H16N2O3S2
SMILES:   s1cc(nc1SC(C(=O)NCc1cc2OCOc2cc1)C)C
InChI:   InChI=1/C15H16N2O3S2/c1-9-7-21-15(17-9)22-10(2)14(18)16-6-11-3-4-12-13(5-11)20-8-19-12/h3-5,7,10H,6,8H2,1-2H3,(H,16,18)/t10-/m0/s1

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Potential Energy
Epot(MMFF94)=70.3587 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 336.436 g/mol  logS: -4.41382  SlogP: 3.24362  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0496608  Sterimol/B1: 3.27664  Sterimol/B2: 3.49664  Sterimol/B3: 3.96326
  Sterimol/B4: 4.87625  Sterimol/L: 18.931 
 
 Surface and Volume Properties
  Accessible surface: 584.447  Positive charged surface: 338.163  Negative charged surface: 246.283  Volume: 299.25
  Hydrophobic surface: 405.081  Hydrophilic surface: 179.366
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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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Ions/Tautomers related molecules: no related molecules available.