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CHEMBRIDGE-ZINC02700357

 MMsINC code: MMs00713533
Type: Ionized
Formula: C14H12NO4S2-
SMILES:   S1\C(=C(/C)\c2ccc(O)cc2)\C(=O)N(CCC(=O)[O-])C1=S
InChI:   InChI=1/C14H13NO4S2/c1-8(9-2-4-10(16)5-3-9)12-13(19)15(14(20)21-12)7-6-11(17)18/h2-5,16H,6-7H2,1H3,(H,17,18)/p-1/b12-8-

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Potential Energy
Epot(MMFF94)=23.5756 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 322.385 g/mol  logS: -4.03116  SlogP: 1.1235  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0779238  Sterimol/B1: 2.05265  Sterimol/B2: 3.35007  Sterimol/B3: 3.90861
  Sterimol/B4: 7.77967  Sterimol/L: 16.3466 
 
 Surface and Volume Properties
  Accessible surface: 529.231  Positive charged surface: 253.671  Negative charged surface: 275.561  Volume: 275.5
  Hydrophobic surface: 261.158  Hydrophilic surface: 268.073
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 2  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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Parent related molecule:


MMs00713532
CHEMBRIDGE-ZINC02700357