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APOLLO-ZINC02523132

 MMsINC code: MMs00052621
Type: Neutral
Formula: C9H7NO2S
SMILES:   s1c2c(cccc2)c(N)c1C(O)=O
InChI:   InChI=1/C9H7NO2S/c10-7-5-3-1-2-4-6(5)13-8(7)9(11)12/h1-4H,10H2,(H,11,12)

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Potential Energy
Epot(MMFF94)=27.8362 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 193.226 g/mol  logS: -2.72851  SlogP: 2.1817  Reactive groups: 0
 
 Topological Properties
  Globularity: 1.02501e-07  Sterimol/B1: 2.18371  Sterimol/B2: 2.18629  Sterimol/B3: 3.28075
  Sterimol/B4: 4.82812  Sterimol/L: 11.7303 
 
 Surface and Volume Properties
  Accessible surface: 360.372  Positive charged surface: 177.522  Negative charged surface: 177.314  Volume: 167.625
  Hydrophobic surface: 221.801  Hydrophilic surface: 138.571
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs00052622
APOLLO-ZINC02523132