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OTAVA-ZINC01276835

MMsINC code: MMs02559883

Type: Neutral
Formula: C15H15NO4S2
SMILES:   S1\C(=C\c2ccc(O)cc2)\C(=O)N(CC(OC(C)C)=O)C1=S
InChI:   InChI=1/C15H15NO4S2/c1-9(2)20-13(18)8-16-14(19)12(22-15(16)21)7-10-3-5-11(17)6-4-10/h3-7,9,17H,8H2,1-2H3/b12-7-

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Potential Energy
Epot(MMFF94)=70.0234 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 337.42 g/mol  logS: -4.93859  SlogP: 2.545  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0432692  Sterimol/B1: 2.31284  Sterimol/B2: 4.85049  Sterimol/B3: 4.89008
  Sterimol/B4: 5.15649  Sterimol/L: 17.9466 
 
 Surface and Volume Properties
  Accessible surface: 565.144  Positive charged surface: 295.074  Negative charged surface: 270.07  Volume: 297.125
  Hydrophobic surface: 314.89  Hydrophilic surface: 250.254
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.