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CHEMDIV-ZINC05050561

 MMsINC code: MMs00983376
Type: Neutral
Formula: C19H22N2O2S
SMILES:   s1c-2c(cc1C(=O)NCCCN1CCCC1)COc1c-2cccc1
InChI:   InChI=1/C19H22N2O2S/c22-19(20-8-5-11-21-9-3-4-10-21)17-12-14-13-23-16-7-2-1-6-15(16)18(14)24-17/h1-2,6-7,12H,3-5,8-11,13H2,(H,20,22)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.3435 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 342.463 g/mol  logS: -4.55768  SlogP: 3.7896  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0155475  Sterimol/B1: 2.56272  Sterimol/B2: 3.13321  Sterimol/B3: 3.22571
  Sterimol/B4: 7.68878  Sterimol/L: 19.9855 
 
 Surface and Volume Properties
  Accessible surface: 623.641  Positive charged surface: 420.931  Negative charged surface: 202.709  Volume: 331.5
  Hydrophobic surface: 547.74  Hydrophilic surface: 75.901
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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


MMs00983377
CHEMDIV-ZINC05050561