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ENAMINE-ZINC02639889

 MMsINC code: MMs01268402
Type: Neutral
Formula: C19H20N3O3S+
SMILES:   S(C(C(=O)Nc1cc2OCCOc2cc1)C)c1[nH+]c2c(n1C)cccc2
InChI:   InChI=1/C19H19N3O3S/c1-12(26-19-21-14-5-3-4-6-15(14)22(19)2)18(23)20-13-7-8-16-17(11-13)25-10-9-24-16/h3-8,11-12H,9-10H2,1-2H3,(H,20,23)/p+1/t12-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.7746 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 370.453 g/mol  logS: -5.87058  SlogP: 3.2421  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0212365  Sterimol/B1: 2.2605  Sterimol/B2: 2.39438  Sterimol/B3: 4.20055
  Sterimol/B4: 6.87792  Sterimol/L: 20.2113 
 
 Surface and Volume Properties
  Accessible surface: 624.414  Positive charged surface: 417.466  Negative charged surface: 206.948  Volume: 346.75
  Hydrophobic surface: 471.805  Hydrophilic surface: 152.609
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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


MMs01268403
ENAMINE-ZINC02639889