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CHEMDIV-ZINC06806468

 MMsINC code: MMs01033804
Type: Neutral
Formula: C16H17NO2S
SMILES:   s1c(ccc1C(O)=O)CNC1CCCc2c1cccc2
InChI:   InChI=1/C16H17NO2S/c18-16(19)15-9-8-12(20-15)10-17-14-7-3-5-11-4-1-2-6-13(11)14/h1-2,4,6,8-9,14,17H,3,5,7,10H2,(H,18,19)/t14-/m1/s1

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Potential Energy
Epot(MMFF94)=36.4566 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 287.383 g/mol  logS: -3.72313  SlogP: 3.97537  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0766683  Sterimol/B1: 2.79719  Sterimol/B2: 2.99923  Sterimol/B3: 4.18744
  Sterimol/B4: 7.24653  Sterimol/L: 15.3299 
 
 Surface and Volume Properties
  Accessible surface: 517.459  Positive charged surface: 298.224  Negative charged surface: 219.236  Volume: 275.125
  Hydrophobic surface: 401.27  Hydrophilic surface: 116.189
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.