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CHEMBLOCK-ZINC00080420

 MMsINC code: MMs00494629
Type: Neutral
Formula: C16H18N2O2S
SMILES:   S1\C(=C\c2ccccc2OC)\C(=O)N=C1N1CCCCC1
InChI:   InChI=1/C16H18N2O2S/c1-20-13-8-4-3-7-12(13)11-14-15(19)17-16(21-14)18-9-5-2-6-10-18/h3-4,7-8,11H,2,5-6,9-10H2,1H3/b14-11+

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Potential Energy
Epot(MMFF94)=64.3273 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 302.398 g/mol  logS: -3.88397  SlogP: 3.1514  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0374917  Sterimol/B1: 2.56146  Sterimol/B2: 2.99459  Sterimol/B3: 3.91586
  Sterimol/B4: 6.93244  Sterimol/L: 16.2664 
 
 Surface and Volume Properties
  Accessible surface: 538.679  Positive charged surface: 382.739  Negative charged surface: 155.94  Volume: 287.375
  Hydrophobic surface: 432.407  Hydrophilic surface: 106.272
 
 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.