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COMGENEX-ZINC04720617

 MMsINC code: MMs01155695
Type: Neutral
Formula: C19H27N2O3S+
SMILES:   S(C(CCC)C(OCC)=O)c1[nH+]cc(n1CCc1ccccc1)CO
InChI:   InChI=1/C19H26N2O3S/c1-3-8-17(18(23)24-4-2)25-19-20-13-16(14-22)21(19)12-11-15-9-6-5-7-10-15/h5-7,9-10,13,17,22H,3-4,8,11-12,14H2,1-2H3/p+1/t17-/m1/s1

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Potential Energy
Epot(MMFF94)=27.0767 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 363.502 g/mol  logS: -5.01475  SlogP: 3.39387  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.197469  Sterimol/B1: 2.23767  Sterimol/B2: 3.06706  Sterimol/B3: 6.25358
  Sterimol/B4: 10.0498  Sterimol/L: 15.4144 
 
 Surface and Volume Properties
  Accessible surface: 680.842  Positive charged surface: 486.44  Negative charged surface: 194.401  Volume: 366
  Hydrophobic surface: 496.62  Hydrophilic surface: 184.222
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 2
  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


MMs01155696
COMGENEX-ZINC04720617