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OTAVA-ZINC03213168

 MMsINC code: MMs02581990
Type: Ionized
Formula: C12H8NO5S2-
SMILES:   S1\C(=C/c2cc(O)c(O)cc2)\C(=O)N(CC(=O)[O-])C1=S
InChI:   InChI=1/C12H9NO5S2/c14-7-2-1-6(3-8(7)15)4-9-11(18)13(5-10(16)17)12(19)20-9/h1-4,14-15H,5H2,(H,16,17)/p-1/b9-4-

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Potential Energy
Epot(MMFF94)=29.3721 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 310.33 g/mol  logS: -3.77034  SlogP: 0.0489  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0628982  Sterimol/B1: 2.40944  Sterimol/B2: 3.71332  Sterimol/B3: 4.47477
  Sterimol/B4: 5.99826  Sterimol/L: 15.622 
 
 Surface and Volume Properties
  Accessible surface: 487.577  Positive charged surface: 210.94  Negative charged surface: 276.636  Volume: 247.5
  Hydrophobic surface: 181.348  Hydrophilic surface: 306.229
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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:


MMs02581989
OTAVA-ZINC03213168