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ASINEX-ZINC04451058

 MMsINC code: MMs00336495
Type: Neutral
Formula: C13H10N2O2S
SMILES:   s1c2c(nc(O)cc2O)c2cc3CCCc3nc12
InChI:   InChI=1/C13H10N2O2S/c16-9-5-10(17)15-11-7-4-6-2-1-3-8(6)14-13(7)18-12(9)11/h4-5H,1-3H2,(H2,15,16,17)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.2076 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 258.301 g/mol  logS: -3.10996  SlogP: 2.74434  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0195198  Sterimol/B1: 2.4727  Sterimol/B2: 3.04424  Sterimol/B3: 3.4482
  Sterimol/B4: 5.51923  Sterimol/L: 13.91 
 
 Surface and Volume Properties
  Accessible surface: 446.461  Positive charged surface: 268.772  Negative charged surface: 172.153  Volume: 222.25
  Hydrophobic surface: 292.021  Hydrophilic surface: 154.44
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.