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OTAVA-ZINC04425607

 MMsINC code: MMs02584065
Type: Ionized
Formula: C20H14NO5S2-
SMILES:   S1\C(=C/c2ccc(cc2)C(OC)=O)\C(=O)N(C(C(=O)[O-])c2ccccc2)C1=S
InChI:   InChI=1/C20H15NO5S2/c1-26-19(25)14-9-7-12(8-10-14)11-15-17(22)21(20(27)28-15)16(18(23)24)13-5-3-2-4-6-13/h2-11,16H,1H3,(H,23,24)/p-1/b15-11-/t16-/m1/s1

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Potential Energy
Epot(MMFF94)=78.4215 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.466 g/mol  logS: -6.64387  SlogP: 2.2611  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0630856  Sterimol/B1: 4.3409  Sterimol/B2: 4.60311  Sterimol/B3: 5.16158
  Sterimol/B4: 5.23679  Sterimol/L: 18.4841 
 
 Surface and Volume Properties
  Accessible surface: 650.149  Positive charged surface: 321.298  Negative charged surface: 328.851  Volume: 355.375
  Hydrophobic surface: 417.771  Hydrophilic surface: 232.378
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 2  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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MMs02584064
OTAVA-ZINC04425607