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CHEMBRIDGE-ZINC04784453

 MMsINC code: MMs00786670
Type: Neutral
Formula: C13H11NO4S2
SMILES:   S1\C(=C/c2cc(O)ccc2)\C(=O)N(C(C(O)=O)C)C1=S
InChI:   InChI=1/C13H11NO4S2/c1-7(12(17)18)14-11(16)10(20-13(14)19)6-8-3-2-4-9(15)5-8/h2-7,15H,1H3,(H,17,18)/b10-6+/t7-/m1/s1

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Potential Energy
Epot(MMFF94)=80.8233 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 309.366 g/mol  logS: -4.19905  SlogP: 2.0665  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0982255  Sterimol/B1: 2.26306  Sterimol/B2: 4.68695  Sterimol/B3: 4.75549
  Sterimol/B4: 5.03348  Sterimol/L: 13.3021 
 
 Surface and Volume Properties
  Accessible surface: 496.624  Positive charged surface: 236.571  Negative charged surface: 260.053  Volume: 257
  Hydrophobic surface: 230.428  Hydrophilic surface: 266.196
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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


MMs00786671
CHEMBRIDGE-ZINC04784453