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PUBCHEM-ZINC00403276

 MMsINC code: MMs02676463
Type: Neutral
Formula: C9H7NO2S
SMILES:   S(N1C(=O)c2c(cccc2)C1=O)C
InChI:   InChI=1/C9H7NO2S/c1-13-10-8(11)6-4-2-3-5-7(6)9(10)12/h2-5H,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=40.1177 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 193.226 g/mol  logS: -3.03853  SlogP: 1.5606  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0477126  Sterimol/B1: 2.03632  Sterimol/B2: 3.81961  Sterimol/B3: 3.99567
  Sterimol/B4: 3.9999  Sterimol/L: 11.8397 
 
 Surface and Volume Properties
  Accessible surface: 364.085  Positive charged surface: 167.773  Negative charged surface: 196.311  Volume: 168.625
  Hydrophobic surface: 244.482  Hydrophilic surface: 119.603
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.