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PUBCHEM-ZINC06523591

 MMsINC code: MMs03781688
Type: Neutral
Formula: C9H7NO3S
SMILES:   s1c2c(nc1C)C(=O)C(OC)=CC2=O
InChI:   InChI=1/C9H7NO3S/c1-4-10-7-8(12)6(13-2)3-5(11)9(7)14-4/h3H,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.3202 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 209.225 g/mol  logS: -1.90353  SlogP: 1.36082  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0150141  Sterimol/B1: 2.37546  Sterimol/B2: 2.51201  Sterimol/B3: 3.8379
  Sterimol/B4: 4.91721  Sterimol/L: 12.9786 
 
 Surface and Volume Properties
  Accessible surface: 382.408  Positive charged surface: 208.59  Negative charged surface: 173.818  Volume: 176.25
  Hydrophobic surface: 267.148  Hydrophilic surface: 115.26
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.