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PUBCHEM-ZINC05593259

 MMsINC code: MMs03317219
Type: Neutral
Formula: C12H18N2O3S
SMILES:   s1cc(nc1NC(=O)C(CC)C)CC(OCC)=O
InChI:   InChI=1/C12H18N2O3S/c1-4-8(3)11(16)14-12-13-9(7-18-12)6-10(15)17-5-2/h7-8H,4-6H2,1-3H3,(H,13,14,16)/t8-/m1/s1

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Potential Energy
Epot(MMFF94)=35.4046 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 270.353 g/mol  logS: -2.90779  SlogP: 2.23327  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0373668  Sterimol/B1: 2.50614  Sterimol/B2: 2.95444  Sterimol/B3: 4.07011
  Sterimol/B4: 6.04122  Sterimol/L: 17.6833 
 
 Surface and Volume Properties
  Accessible surface: 532.724  Positive charged surface: 356.437  Negative charged surface: 176.287  Volume: 255.625
  Hydrophobic surface: 373.562  Hydrophilic surface: 159.162
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.