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CHEMBRIDGE-ZINC04695196

 MMsINC code: MMs00777489
Type: Neutral
Formula: C20H17NO4S2
SMILES:   S1\C(=C/c2ccc(Sc3ccccc3)cc2)\C(=O)N(C(C(OC)=O)C)C1=O
InChI:   InChI=1/C20H17NO4S2/c1-13(19(23)25-2)21-18(22)17(27-20(21)24)12-14-8-10-16(11-9-14)26-15-6-4-3-5-7-15/h3-13H,1-2H3/b17-12+/t13-/m1/s1

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Potential Energy
Epot(MMFF94)=78.4965 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.491 g/mol  logS: -6.56531  SlogP: 4.4356  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.104086  Sterimol/B1: 2.24154  Sterimol/B2: 3.76236  Sterimol/B3: 6.0986
  Sterimol/B4: 7.04515  Sterimol/L: 16.6514 
 
 Surface and Volume Properties
  Accessible surface: 646.935  Positive charged surface: 353.706  Negative charged surface: 293.228  Volume: 357.875
  Hydrophobic surface: 471.686  Hydrophilic surface: 175.249
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.