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CHEMDIV-ZINC04359404

 MMsINC code: MMs00934592
Type: Neutral
Formula: C21H25N3O2S
SMILES:   s1c2c(nc1N(C(=O)c1ccccc1OC)CCN(C)C)cc(cc2C)C
InChI:   InChI=1/C21H25N3O2S/c1-14-12-15(2)19-17(13-14)22-21(27-19)24(11-10-23(3)4)20(25)16-8-6-7-9-18(16)26-5/h6-9,12-13H,10-11H2,1-5H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=171.955 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.516 g/mol  logS: -5.11839  SlogP: 4.13014  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0314486  Sterimol/B1: 2.39936  Sterimol/B2: 3.85688  Sterimol/B3: 6.02851
  Sterimol/B4: 7.6645  Sterimol/L: 17.0935 
 
 Surface and Volume Properties
  Accessible surface: 651.412  Positive charged surface: 468.763  Negative charged surface: 182.649  Volume: 374.375
  Hydrophobic surface: 605.877  Hydrophilic surface: 45.535
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs00934593
CHEMDIV-ZINC04359404