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APOLLO-ZINC00253409

 MMsINC code: MMs00048597
Type: Neutral
Formula: C10H9NO2S
SMILES:   s1c2c(nc1CCC(O)=O)cccc2
InChI:   InChI=1/C10H9NO2S/c12-10(13)6-5-9-11-7-3-1-2-4-8(7)14-9/h1-4H,5-6H2,(H,12,13)

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Potential Energy
Epot(MMFF94)=15.3777 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 207.253 g/mol  logS: -1.8146  SlogP: 2.31347  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0459961  Sterimol/B1: 2.77551  Sterimol/B2: 3.01429  Sterimol/B3: 3.14282
  Sterimol/B4: 4.84015  Sterimol/L: 13.9792 
 
 Surface and Volume Properties
  Accessible surface: 407.621  Positive charged surface: 223.631  Negative charged surface: 183.989  Volume: 184.875
  Hydrophobic surface: 287.759  Hydrophilic surface: 119.862
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs00048598
APOLLO-ZINC00253409