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PUBCHEM-ZINC05325826

 MMsINC code: MMs03240250
Type: Neutral
Formula: C9H10N2O3S
SMILES:   S=C(Oc1cccnc1)NC(OCC)=O
InChI:   InChI=1/C9H10N2O3S/c1-2-13-8(12)11-9(15)14-7-4-3-5-10-6-7/h3-6H,2H2,1H3,(H,11,12,15)

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Potential Energy
Epot(MMFF94)=62.4585 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 226.256 g/mol  logS: -2.35874  SlogP: 1.4914  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0367245  Sterimol/B1: 2.62313  Sterimol/B2: 3.51868  Sterimol/B3: 3.6261
  Sterimol/B4: 3.81575  Sterimol/L: 15.5317 
 
 Surface and Volume Properties
  Accessible surface: 438.148  Positive charged surface: 292.741  Negative charged surface: 145.407  Volume: 199.625
  Hydrophobic surface: 271.365  Hydrophilic surface: 166.783
 
 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.