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CHEMSTAR-ZINC04524763

 MMsINC code: MMs01114764
Type: Neutral
Formula: C13H20N2O3S
SMILES:   s1cc(nc1NC(=O)CC(C)(C)C)CC(OCC)=O
InChI:   InChI=1/C13H20N2O3S/c1-5-18-11(17)6-9-8-19-12(14-9)15-10(16)7-13(2,3)4/h8H,5-7H2,1-4H3,(H,14,15,16)

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Potential Energy
Epot(MMFF94)=56.9032 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 284.38 g/mol  logS: -3.73646  SlogP: 2.62337  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0373959  Sterimol/B1: 2.58243  Sterimol/B2: 3.20083  Sterimol/B3: 3.47924
  Sterimol/B4: 6.22812  Sterimol/L: 17.7028 
 
 Surface and Volume Properties
  Accessible surface: 547.017  Positive charged surface: 375.112  Negative charged surface: 171.906  Volume: 272.75
  Hydrophobic surface: 383.958  Hydrophilic surface: 163.059
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.