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ASINEX-ZINC01297817

 MMsINC code: MMs00234347
Type: Neutral
Formula: C11H7NO3S2
SMILES:   S1\C(=C/c2cc3OCOc3cc2)\C(=O)NC1=S
InChI:   InChI=1/C11H7NO3S2/c13-10-9(17-11(16)12-10)4-6-1-2-7-8(3-6)15-5-14-7/h1-4H,5H2,(H,12,13,16)/b9-4-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.9167 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 265.313 g/mol  logS: -4.29904  SlogP: 1.9041  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0208156  Sterimol/B1: 2.51838  Sterimol/B2: 2.84745  Sterimol/B3: 3.05938
  Sterimol/B4: 7.44161  Sterimol/L: 12.8633 
 
 Surface and Volume Properties
  Accessible surface: 436.613  Positive charged surface: 205.889  Negative charged surface: 230.724  Volume: 217.25
  Hydrophobic surface: 194.243  Hydrophilic surface: 242.37
 
 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.