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NCID-ZINC01692904

 MMsINC code: MMs02324509
Type: Neutral
Formula: C11H9NO3S
SMILES:   s1cccc1C(=O)CN1C=CC(O)=CC1=O
InChI:   InChI=1/C11H9NO3S/c13-8-3-4-12(11(15)6-8)7-9(14)10-2-1-5-16-10/h1-6,13H,7H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=42.157 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 235.263 g/mol  logS: -2.16435  SlogP: 1.7286  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0781985  Sterimol/B1: 2.95574  Sterimol/B2: 3.70115  Sterimol/B3: 3.83911
  Sterimol/B4: 4.29125  Sterimol/L: 14.2148 
 
 Surface and Volume Properties
  Accessible surface: 422.598  Positive charged surface: 196.066  Negative charged surface: 226.532  Volume: 204.25
  Hydrophobic surface: 305.353  Hydrophilic surface: 117.245
 
 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.