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PUBCHEM-ZINC00998133

 MMsINC code: MMs02752812
Type: Neutral
Formula: C18H15NO4S2
SMILES:   S1\C(=C/c2oc(cc2)-c2ccc(cc2)C(OC(C)C)=O)\C(=O)NC1=S
InChI:   InChI=1/C18H15NO4S2/c1-10(2)22-17(21)12-5-3-11(4-6-12)14-8-7-13(23-14)9-15-16(20)19-18(24)25-15/h3-10H,1-2H3,(H,19,20,24)/b15-9-

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Potential Energy
Epot(MMFF94)=49.0237 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 373.453 g/mol  logS: -7.52684  SlogP: 4.0006  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0157363  Sterimol/B1: 2.49695  Sterimol/B2: 4.15837  Sterimol/B3: 4.87261
  Sterimol/B4: 7.12746  Sterimol/L: 19.1114 
 
 Surface and Volume Properties
  Accessible surface: 633.873  Positive charged surface: 313.975  Negative charged surface: 319.898  Volume: 331.125
  Hydrophobic surface: 372.465  Hydrophilic surface: 261.408
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.