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ENAMINE-ZINC01870827

 MMsINC code: MMs01245174
Type: Ionized
Formula: C12H8NO4S2-
SMILES:   S1\C(=C\c2cc(O)ccc2)\C(=O)N(CC(=O)[O-])C1=S
InChI:   InChI=1/C12H9NO4S2/c14-8-3-1-2-7(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)=32.2884 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: 0.124904  Sterimol/B1: 2.39729  Sterimol/B2: 3.48647  Sterimol/B3: 5.302
  Sterimol/B4: 5.55694  Sterimol/L: 13.7019 
 
 Surface and Volume Properties
  Accessible surface: 477.381  Positive charged surface: 199.869  Negative charged surface: 277.512  Volume: 241.75
  Hydrophobic surface: 209.597  Hydrophilic surface: 267.784
 
 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:


MMs01245173
ENAMINE-ZINC01870827