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ASINEX-ZINC01216333

 MMsINC code: MMs00231467
Type: Neutral
Formula: C17H12N2O5S2
SMILES:   S\1\C(=C\c2cc3OCOc3cc2)\C(=O)N/C/1=N\S(=O)(=O)c1ccccc1
InChI:   InChI=1/C17H12N2O5S2/c20-16-15(9-11-6-7-13-14(8-11)24-10-23-13)25-17(18-16)19-26(21,22)12-4-2-1-3-5-12/h1-9H,10H2,(H,18,19,20)/b15-9-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.2083 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.424 g/mol  logS: -5.18748  SlogP: 2.3641  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.033783  Sterimol/B1: 2.4125  Sterimol/B2: 3.58663  Sterimol/B3: 3.78947
  Sterimol/B4: 7.39922  Sterimol/L: 19.1174 
 
 Surface and Volume Properties
  Accessible surface: 601.638  Positive charged surface: 293.745  Negative charged surface: 307.893  Volume: 315.875
  Hydrophobic surface: 380.258  Hydrophilic surface: 221.38
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: no related molecules available.