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ENAMINE-ZINC03885391

 MMsINC code: MMs01527226
Type: Neutral
Formula: C17H21N3O4S
SMILES:   S(=O)(=O)(Nc1ccccc1OC)c1cc(N)c(N2CCOCC2)cc1
InChI:   InChI=1/C17H21N3O4S/c1-23-17-5-3-2-4-15(17)19-25(21,22)13-6-7-16(14(18)12-13)20-8-10-24-11-9-20/h2-7,12,19H,8-11,18H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=146.53 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 363.438 g/mol  logS: -3.03687  SlogP: 1.9148  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.189195  Sterimol/B1: 1.98867  Sterimol/B2: 3.58963  Sterimol/B3: 5.81223
  Sterimol/B4: 8.01421  Sterimol/L: 14.605 
 
 Surface and Volume Properties
  Accessible surface: 583.663  Positive charged surface: 418.906  Negative charged surface: 164.757  Volume: 326.25
  Hydrophobic surface: 430.663  Hydrophilic surface: 153
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  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: no related molecules available.