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OTAVA-ZINC03213168

 MMsINC code: MMs02581989
Type: Neutral
Formula: C12H9NO5S2
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)/b9-4-

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Potential Energy
Epot(MMFF94)=70.1339 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 311.338 g/mol  logS: -3.50989  SlogP: 1.3836  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0310261  Sterimol/B1: 2.54197  Sterimol/B2: 3.12028  Sterimol/B3: 3.15925
  Sterimol/B4: 6.95611  Sterimol/L: 15.6141 
 
 Surface and Volume Properties
  Accessible surface: 490.974  Positive charged surface: 231.863  Negative charged surface: 259.111  Volume: 247
  Hydrophobic surface: 167.846  Hydrophilic surface: 323.128
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  Acid groups: 0  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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Ions/Tautomers related molecules


MMs02581990
OTAVA-ZINC03213168