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CHEMBRIDGE-ZINC04754850

 MMsINC code: MMs00784458
Type: Neutral
Formula: C16H18N2O2S
SMILES:   S1\C(=C/c2cc(O)ccc2)\C(=O)N=C1N1CC(CCC1)C
InChI:   InChI=1/C16H18N2O2S/c1-11-4-3-7-18(10-11)16-17-15(20)14(21-16)9-12-5-2-6-13(19)8-12/h2,5-6,8-9,11,19H,3-4,7,10H2,1H3/b14-9+/t11-/m0/s1

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Potential Energy
Epot(MMFF94)=54.0449 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 302.398 g/mol  logS: -3.67341  SlogP: 3.0944  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.032547  Sterimol/B1: 2.36264  Sterimol/B2: 3.04987  Sterimol/B3: 3.54415
  Sterimol/B4: 6.24504  Sterimol/L: 16.6278 
 
 Surface and Volume Properties
  Accessible surface: 539.69  Positive charged surface: 353.725  Negative charged surface: 185.964  Volume: 286.125
  Hydrophobic surface: 371.242  Hydrophilic surface: 168.448
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.