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COMGENEX-ZINC06872916

 MMsINC code: MMs01219727
Type: Neutral
Formula: C18H22N3O3S-
SMILES:   S(Cc1ccc(cc1)C(=O)[O-])c1nc(cc(n1)N(CCC)C)COC
InChI:   InChI=1/C18H23N3O3S/c1-4-9-21(2)16-10-15(11-24-3)19-18(20-16)25-12-13-5-7-14(8-6-13)17(22)23/h5-8,10H,4,9,11-12H2,1-3H3,(H,22,23)/p-1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=36.7151 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 360.458 g/mol  logS: -4.9454  SlogP: 2.6578  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0614874  Sterimol/B1: 2.13017  Sterimol/B2: 2.49832  Sterimol/B3: 4.55055
  Sterimol/B4: 11.8768  Sterimol/L: 16.9875 
 
 Surface and Volume Properties
  Accessible surface: 672.039  Positive charged surface: 458.313  Negative charged surface: 213.726  Volume: 349.125
  Hydrophobic surface: 484.154  Hydrophilic surface: 187.885
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 2  Basic groups: 0
  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


MMs01219728
COMGENEX-ZINC06872916