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CHEMBRIDGE-ZINC00305333

 MMsINC code: MMs00604875
Type: Neutral
Formula: C14H20N2O3S
SMILES:   S=C(Nc1cc(OC)cc(OC)c1)NCC1OCCC1
InChI:   InChI=1/C14H20N2O3S/c1-17-12-6-10(7-13(8-12)18-2)16-14(20)15-9-11-4-3-5-19-11/h6-8,11H,3-5,9H2,1-2H3,(H2,15,16,20)/t11-/m1/s1

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Potential Energy
Epot(MMFF94)=99.0335 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 296.391 g/mol  logS: -3.44061  SlogP: 2.1692  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0319838  Sterimol/B1: 2.35437  Sterimol/B2: 2.92897  Sterimol/B3: 4.02915
  Sterimol/B4: 7.00375  Sterimol/L: 17.266 
 
 Surface and Volume Properties
  Accessible surface: 557.725  Positive charged surface: 430.145  Negative charged surface: 127.58  Volume: 282.25
  Hydrophobic surface: 439.693  Hydrophilic surface: 118.032
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.