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ENAMINE-ZINC03217870

 MMsINC code: MMs01311399
Type: Neutral
Formula: C19H27N2O3S+
SMILES:   s1cccc1COCC(O)C[NH+]1CCN(CC1)c1ccccc1OC
InChI:   InChI=1/C19H26N2O3S/c1-23-19-7-3-2-6-18(19)21-10-8-20(9-11-21)13-16(22)14-24-15-17-5-4-12-25-17/h2-7,12,16,22H,8-11,13-15H2,1H3/p+1/t16-/m1/s1

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Potential Energy
Epot(MMFF94)=119.23 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 363.502 g/mol  logS: -2.89968  SlogP: 1.3057  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0890203  Sterimol/B1: 2.35213  Sterimol/B2: 2.63592  Sterimol/B3: 5.20455
  Sterimol/B4: 7.78073  Sterimol/L: 17.633 
 
 Surface and Volume Properties
  Accessible surface: 655.19  Positive charged surface: 474.055  Negative charged surface: 181.135  Volume: 364.125
  Hydrophobic surface: 583.083  Hydrophilic surface: 72.107
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  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


MMs01311400
ENAMINE-ZINC03217870