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PUBCHEM-ZINC02386885

 MMsINC code: MMs02886575
Type: Neutral
Formula: C12H22N2O2S
SMILES:   S=C=NCCCCCCNC(OC(C)(C)C)=O
InChI:   InChI=1/C12H22N2O2S/c1-12(2,3)16-11(15)14-9-7-5-4-6-8-13-10-17/h4-9H2,1-3H3,(H,14,15)

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Potential Energy
Epot(MMFF94)=16.4664 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 258.386 g/mol  logS: -2.78271  SlogP: 3.1743  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0385608  Sterimol/B1: 2.15925  Sterimol/B2: 2.92549  Sterimol/B3: 3.82024
  Sterimol/B4: 5.21873  Sterimol/L: 20.0406 
 
 Surface and Volume Properties
  Accessible surface: 559.263  Positive charged surface: 371.36  Negative charged surface: 187.903  Volume: 263.875
  Hydrophobic surface: 332.404  Hydrophilic surface: 226.859
 
 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.