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PUBCHEM-ZINC01870826

 MMsINC code: MMs02828675
Type: Ionized
Formula: C12H8NO4S2-
SMILES:   S1\C(=C/c2ccc(O)cc2)\C(=O)N(CC(=O)[O-])C1=S
InChI:   InChI=1/C12H9NO4S2/c14-8-3-1-7(2-4-8)5-9-11(17)13(6-10(15)16)12(18)19-9/h1-5,14H,6H2,(H,15,16)/p-1/b9-5-

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Potential Energy
Epot(MMFF94)=31.3327 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 294.331 g/mol  logS: -4.13229  SlogP: 0.3433  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0635228  Sterimol/B1: 2.4089  Sterimol/B2: 3.73564  Sterimol/B3: 4.07473
  Sterimol/B4: 6.02846  Sterimol/L: 15.6057 
 
 Surface and Volume Properties
  Accessible surface: 480.137  Positive charged surface: 201.749  Negative charged surface: 278.389  Volume: 242.125
  Hydrophobic surface: 211.407  Hydrophilic surface: 268.73
 
 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:


MMs02828674
PUBCHEM-ZINC01870826