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NCID-ZINC01644799

 MMsINC code: MMs02285818
Type: Neutral
Formula: C10H14N2O3S
SMILES:   S(C)c1nc(OCC)c(cn1)C(OCC)=O
InChI:   InChI=1/C10H14N2O3S/c1-4-14-8-7(9(13)15-5-2)6-11-10(12-8)16-3/h6H,4-5H2,1-3H3

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Potential Energy
Epot(MMFF94)=14.5787 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 242.299 g/mol  logS: -3.30867  SlogP: 1.7739  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0286476  Sterimol/B1: 2.1078  Sterimol/B2: 2.37535  Sterimol/B3: 2.37599
  Sterimol/B4: 9.89806  Sterimol/L: 13.6239 
 
 Surface and Volume Properties
  Accessible surface: 484.887  Positive charged surface: 345.043  Negative charged surface: 139.844  Volume: 225.875
  Hydrophobic surface: 334.576  Hydrophilic surface: 150.311
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.