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COMGENEX-ZINC04157734

 MMsINC code: MMs01129774
Type: Neutral
Formula: C19H22N3O3S2+
SMILES:   s1cc(nc1CSc1[nH+]cc(n1CCc1ccccc1)CO)C(OCC)=O
InChI:   InChI=1/C19H21N3O3S2/c1-2-25-18(24)16-12-26-17(21-16)13-27-19-20-10-15(11-23)22(19)9-8-14-6-4-3-5-7-14/h3-7,10,12,23H,2,8-9,11,13H2,1H3/p+1

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Potential Energy
Epot(MMFF94)=39.9863 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.535 g/mol  logS: -4.56638  SlogP: 3.76187  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0414368  Sterimol/B1: 2.48307  Sterimol/B2: 4.3833  Sterimol/B3: 4.76576
  Sterimol/B4: 8.79871  Sterimol/L: 16.8477 
 
 Surface and Volume Properties
  Accessible surface: 706.8  Positive charged surface: 455.782  Negative charged surface: 251.019  Volume: 377.5
  Hydrophobic surface: 487.469  Hydrophilic surface: 219.331
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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


MMs01129775
COMGENEX-ZINC04157734