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PUBCHEM-ZINC06934033

 MMsINC code: MMs03907170
Type: Neutral
Formula: C17H21NO3S
SMILES:   s1cc(nc1CC(O)=O)-c1cc(C(CC)C)c(OCC)cc1
InChI:   InChI=1/C17H21NO3S/c1-4-11(3)13-8-12(6-7-15(13)21-5-2)14-10-22-16(18-14)9-17(19)20/h6-8,10-11H,4-5,9H2,1-3H3,(H,19,20)/t11-/m1/s1

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Potential Energy
Epot(MMFF94)=54.7179 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 319.425 g/mol  logS: -4.5961  SlogP: 4.34937  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0930787  Sterimol/B1: 2.24239  Sterimol/B2: 2.89587  Sterimol/B3: 6.06758
  Sterimol/B4: 7.48433  Sterimol/L: 16.6612 
 
 Surface and Volume Properties
  Accessible surface: 586.431  Positive charged surface: 369.725  Negative charged surface: 216.706  Volume: 311.125
  Hydrophobic surface: 422.177  Hydrophilic surface: 164.254
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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


MMs03907171
PUBCHEM-ZINC06934033