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CHEMBLOCK-ZINC01302900

 MMsINC code: MMs00518152
Type: Neutral
Formula: C12H11NO3S2
SMILES:   S1\C(=C/c2cccc(OC)c2OC)\C(=O)NC1=S
InChI:   InChI=1/C12H11NO3S2/c1-15-8-5-3-4-7(10(8)16-2)6-9-11(14)13-12(17)18-9/h3-6H,1-2H3,(H,13,14,17)/b9-6-

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Potential Energy
Epot(MMFF94)=83.169 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 281.356 g/mol  logS: -4.4447  SlogP: 2.1926  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0371156  Sterimol/B1: 2.79349  Sterimol/B2: 3.63063  Sterimol/B3: 4.33489
  Sterimol/B4: 5.66173  Sterimol/L: 15.1383 
 
 Surface and Volume Properties
  Accessible surface: 478.19  Positive charged surface: 276.787  Negative charged surface: 201.404  Volume: 241.25
  Hydrophobic surface: 277.337  Hydrophilic surface: 200.853
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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: no related molecules available.