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PUBCHEM-ZINC03643141

 MMsINC code: MMs03032124
Type: Neutral
Formula: C10H9NO2S
SMILES:   s1ncc2c1c(OCC1OC1)ccc2
InChI:   InChI=1/C10H9NO2S/c1-2-7-4-11-14-10(7)9(3-1)13-6-8-5-12-8/h1-4,8H,5-6H2/t8-/m1/s1

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Potential Energy
Epot(MMFF94)=46.4618 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 207.253 g/mol  logS: -2.27487  SlogP: 2.0739  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.016131  Sterimol/B1: 2.34538  Sterimol/B2: 2.56389  Sterimol/B3: 2.95379
  Sterimol/B4: 6.67449  Sterimol/L: 13.2687 
 
 Surface and Volume Properties
  Accessible surface: 401.084  Positive charged surface: 253.965  Negative charged surface: 141.584  Volume: 186.75
  Hydrophobic surface: 344.732  Hydrophilic surface: 56.352
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.