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CHEMBRIDGE-ZINC03382589

 MMsINC code: MMs00753030
Type: Neutral
Formula: C17H19NO2S
SMILES:   S(CC(=O)NCC1OCCC1)c1cc2c(cc1)cccc2
InChI:   InChI=1/C17H19NO2S/c19-17(18-11-15-6-3-9-20-15)12-21-16-8-7-13-4-1-2-5-14(13)10-16/h1-2,4-5,7-8,10,15H,3,6,9,11-12H2,(H,18,19)/t15-/m1/s1

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Potential Energy
Epot(MMFF94)=69.1554 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 301.41 g/mol  logS: -5.15175  SlogP: 3.2271  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0155578  Sterimol/B1: 3.02054  Sterimol/B2: 3.17638  Sterimol/B3: 3.19559
  Sterimol/B4: 4.90434  Sterimol/L: 19.5233 
 
 Surface and Volume Properties
  Accessible surface: 575.543  Positive charged surface: 357.308  Negative charged surface: 207.163  Volume: 293.5
  Hydrophobic surface: 484.307  Hydrophilic surface: 91.236
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.