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PUBCHEM-ZINC05591403

 MMsINC code: MMs03315961
Type: Neutral
Formula: C13H20N2O3S
SMILES:   s1cc(nc1NC(=O)C(CCC)C)CC(OCC)=O
InChI:   InChI=1/C13H20N2O3S/c1-4-6-9(3)12(17)15-13-14-10(8-19-13)7-11(16)18-5-2/h8-9H,4-7H2,1-3H3,(H,14,15,17)/t9-/m1/s1

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Potential Energy
Epot(MMFF94)=35.2668 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 284.38 g/mol  logS: -3.42301  SlogP: 2.62337  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0363305  Sterimol/B1: 2.51119  Sterimol/B2: 3.62593  Sterimol/B3: 4.50176
  Sterimol/B4: 5.37628  Sterimol/L: 18.8796 
 
 Surface and Volume Properties
  Accessible surface: 564.044  Positive charged surface: 385.246  Negative charged surface: 178.798  Volume: 273.5
  Hydrophobic surface: 403.694  Hydrophilic surface: 160.35
 
 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.