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CHEMDIV-ZINC06768982

 MMsINC code: MMs01018388
Type: Neutral
Formula: C22H25N3O2S
SMILES:   s1c2c(CCCC2)c(CNC(=O)Nc2ccccc2OCC)c1-n1cccc1
InChI:   InChI=1/C22H25N3O2S/c1-2-27-19-11-5-4-10-18(19)24-22(26)23-15-17-16-9-3-6-12-20(16)28-21(17)25-13-7-8-14-25/h4-5,7-8,10-11,13-14H,2-3,6,9,12,15H2,1H3,(H2,23,24,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.4753 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.527 g/mol  logS: -4.78859  SlogP: 5.40434  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.164446  Sterimol/B1: 2.03068  Sterimol/B2: 5.89561  Sterimol/B3: 6.96857
  Sterimol/B4: 8.48473  Sterimol/L: 16.0173 
 
 Surface and Volume Properties
  Accessible surface: 690.695  Positive charged surface: 440.204  Negative charged surface: 250.49  Volume: 381.625
  Hydrophobic surface: 587.001  Hydrophilic surface: 103.694
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.