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PUBCHEM-ZINC05879613

 MMsINC code: MMs03426153
Type: Neutral
Formula: C19H25N3O2S
SMILES:   S=C(N(Cc1ccc(OC)cc1)Cc1cccnc1)NCCCOC
InChI:   InChI=1/C19H25N3O2S/c1-23-12-4-11-21-19(25)22(15-17-5-3-10-20-13-17)14-16-6-8-18(24-2)9-7-16/h3,5-10,13H,4,11-12,14-15H2,1-2H3,(H,21,25)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.9768 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 359.494 g/mol  logS: -3.62437  SlogP: 3.5362  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0583741  Sterimol/B1: 2.49012  Sterimol/B2: 2.87967  Sterimol/B3: 4.92315
  Sterimol/B4: 10.8461  Sterimol/L: 17.2874 
 
 Surface and Volume Properties
  Accessible surface: 646.132  Positive charged surface: 476.885  Negative charged surface: 169.246  Volume: 360
  Hydrophobic surface: 549.284  Hydrophilic surface: 96.848
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.