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KEYORGANICS-ZINC00081073

 MMsINC code: MMs02092440
Type: Neutral
Formula: C9H7NO3S
SMILES:   s1c2ncccc2c(O)c1C(OC)=O
InChI:   InChI=1/C9H7NO3S/c1-13-9(12)7-6(11)5-3-2-4-10-8(5)14-7/h2-4,11H,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.0526 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 209.225 g/mol  logS: -2.56437  SlogP: 1.7885  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0101005  Sterimol/B1: 2.33152  Sterimol/B2: 2.4134  Sterimol/B3: 3.45145
  Sterimol/B4: 4.38813  Sterimol/L: 12.9315 
 
 Surface and Volume Properties
  Accessible surface: 383.545  Positive charged surface: 237.796  Negative charged surface: 139.772  Volume: 176.25
  Hydrophobic surface: 280.544  Hydrophilic surface: 103.001
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.