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PUBCHEM-ZINC00322459

 MMsINC code: MMs02653819
Type: Neutral
Formula: C12H18N2O3S
SMILES:   s1cc(nc1CN(C(C)C)C(=O)CC)C(OC)=O
InChI:   InChI=1/C12H18N2O3S/c1-5-11(15)14(8(2)3)6-10-13-9(7-18-10)12(16)17-4/h7-8H,5-6H2,1-4H3

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Potential Energy
Epot(MMFF94)=47.3278 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 270.353 g/mol  logS: -1.52467  SlogP: 2.3431  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.117616  Sterimol/B1: 2.31287  Sterimol/B2: 3.56856  Sterimol/B3: 4.95908
  Sterimol/B4: 6.43427  Sterimol/L: 14.4347 
 
 Surface and Volume Properties
  Accessible surface: 492.656  Positive charged surface: 332.528  Negative charged surface: 160.128  Volume: 256.625
  Hydrophobic surface: 367.549  Hydrophilic surface: 125.107
 
 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.