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COMGENEX-ZINC04156026

 MMsINC code: MMs01129494
Type: Neutral
Formula: C17H23N2O3S+
SMILES:   S(Cc1ccc(cc1)C(OC)=O)c1[nH+]cc(n1CCCC)CO
InChI:   InChI=1/C17H22N2O3S/c1-3-4-9-19-15(11-20)10-18-17(19)23-12-13-5-7-14(8-6-13)16(21)22-2/h5-8,10,20H,3-4,9,11-12H2,1-2H3/p+1

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Potential Energy
Epot(MMFF94)=29.9191 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 335.448 g/mol  logS: -4.59963  SlogP: 3.4727  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0610967  Sterimol/B1: 2.43805  Sterimol/B2: 2.58288  Sterimol/B3: 4.51447
  Sterimol/B4: 8.93077  Sterimol/L: 18.1507 
 
 Surface and Volume Properties
  Accessible surface: 626.285  Positive charged surface: 462.573  Negative charged surface: 163.712  Volume: 331.875
  Hydrophobic surface: 418.4  Hydrophilic surface: 207.885
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 2
  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


MMs01129495
COMGENEX-ZINC04156026