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PUBCHEM-ZINC06657028

 MMsINC code: MMs03836793
Type: Neutral
Formula: C16H19NO3S
SMILES:   s1cc(nc1CC(O)=O)-c1cc(C(C)C)c(OCC)cc1
InChI:   InChI=1/C16H19NO3S/c1-4-20-14-6-5-11(7-12(14)10(2)3)13-9-21-15(17-13)8-16(18)19/h5-7,9-10H,4,8H2,1-3H3,(H,18,19)

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Potential Energy
Epot(MMFF94)=53.8834 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 305.398 g/mol  logS: -4.08088  SlogP: 3.95927  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0634024  Sterimol/B1: 3.10027  Sterimol/B2: 4.1873  Sterimol/B3: 4.35195
  Sterimol/B4: 5.98733  Sterimol/L: 16.7212 
 
 Surface and Volume Properties
  Accessible surface: 574.667  Positive charged surface: 358.606  Negative charged surface: 216.061  Volume: 293
  Hydrophobic surface: 410.181  Hydrophilic surface: 164.486
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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


MMs03836794
PUBCHEM-ZINC06657028