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NCID-ZINC01603615

 MMsINC code: MMs02256274
Type: Neutral
Formula: C19H26N2O2S
SMILES:   S1\C(=C\c2ccccc2OC)\C(=O)N=C1N(CCCC)CCCC
InChI:   InChI=1/C19H26N2O2S/c1-4-6-12-21(13-7-5-2)19-20-18(22)17(24-19)14-15-10-8-9-11-16(15)23-3/h8-11,14H,4-7,12-13H2,1-3H3/b17-14-

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Potential Energy
Epot(MMFF94)=75.4849 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 346.495 g/mol  logS: -5.21822  SlogP: 4.5677  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0742569  Sterimol/B1: 2.245  Sterimol/B2: 3.18799  Sterimol/B3: 4.45382
  Sterimol/B4: 10.4313  Sterimol/L: 17.2815 
 
 Surface and Volume Properties
  Accessible surface: 656.837  Positive charged surface: 465.418  Negative charged surface: 191.419  Volume: 352.875
  Hydrophobic surface: 524.156  Hydrophilic surface: 132.681
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.