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CHEMBRIDGE-ZINC00612679

 MMsINC code: MMs00633665
Type: Neutral
Formula: C13H20N2O2S
SMILES:   S=C(Nc1cc(OC)cc(OC)c1)NC(C)(C)C
InChI:   InChI=1/C13H20N2O2S/c1-13(2,3)15-12(18)14-9-6-10(16-4)8-11(7-9)17-5/h6-8H,1-5H3,(H2,14,15,18)

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Potential Energy
Epot(MMFF94)=138.955 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 268.381 g/mol  logS: -3.72722  SlogP: 2.7887  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0543687  Sterimol/B1: 2.61575  Sterimol/B2: 3.72045  Sterimol/B3: 3.89869
  Sterimol/B4: 5.65714  Sterimol/L: 14.9359 
 
 Surface and Volume Properties
  Accessible surface: 507.076  Positive charged surface: 375.11  Negative charged surface: 131.966  Volume: 262.625
  Hydrophobic surface: 367.213  Hydrophilic surface: 139.863
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.