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CHEMBLOCK-ZINC00053164

 MMsINC code: MMs00490158
Type: Neutral
Formula: C8H12N2O2S
SMILES:   s1ccnc1NC(OCC(C)C)=O
InChI:   InChI=1/C8H12N2O2S/c1-6(2)5-12-8(11)10-7-9-3-4-13-7/h3-4,6H,5H2,1-2H3,(H,9,10,11)

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Potential Energy
Epot(MMFF94)=7.54766 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 200.262 g/mol  logS: -1.86591  SlogP: 2.3476  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0323688  Sterimol/B1: 2.21259  Sterimol/B2: 2.50832  Sterimol/B3: 3.47801
  Sterimol/B4: 4.71316  Sterimol/L: 14.2483 
 
 Surface and Volume Properties
  Accessible surface: 409.345  Positive charged surface: 271.384  Negative charged surface: 137.961  Volume: 185.25
  Hydrophobic surface: 279.684  Hydrophilic surface: 129.661
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.