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ENAMINE-ZINC04925064

MMsINC code: MMs01564987

Type: Neutral
Formula: C16H15NO3S2
SMILES:   s1cccc1/C(=C\c1sccc1)/C(OCC(=O)NC1CC1)=O
InChI:   InChI=1/C16H15NO3S2/c18-15(17-11-5-6-11)10-20-16(19)13(14-4-2-8-22-14)9-12-3-1-7-21-12/h1-4,7-9,11H,5-6,10H2,(H,17,18)/b13-9+

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Potential Energy
Epot(MMFF94)=103.562 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 333.432 g/mol  logS: -4.38821  SlogP: 3.172  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0266099  Sterimol/B1: 3.14564  Sterimol/B2: 3.45059  Sterimol/B3: 3.93314
  Sterimol/B4: 6.40811  Sterimol/L: 17.7847 
 
 Surface and Volume Properties
  Accessible surface: 581.699  Positive charged surface: 325.524  Negative charged surface: 256.175  Volume: 298.875
  Hydrophobic surface: 453.192  Hydrophilic surface: 128.507
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.