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CHEMDIV-ZINC05051211

 MMsINC code: MMs00983494
Type: Neutral
Formula: C21H26N2O2S
SMILES:   s1c-2c(cc1C(=O)NCCCN1CC(CCC1)C)COc1c-2cccc1
InChI:   InChI=1/C21H26N2O2S/c1-15-6-4-10-23(13-15)11-5-9-22-21(24)19-12-16-14-25-18-8-3-2-7-17(18)20(16)26-19/h2-3,7-8,12,15H,4-6,9-11,13-14H2,1H3,(H,22,24)/t15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.4469 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 370.517 g/mol  logS: -4.96122  SlogP: 4.4257  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0171729  Sterimol/B1: 2.31122  Sterimol/B2: 4.21885  Sterimol/B3: 4.93353
  Sterimol/B4: 5.52981  Sterimol/L: 21.1809 
 
 Surface and Volume Properties
  Accessible surface: 667.76  Positive charged surface: 456.069  Negative charged surface: 211.691  Volume: 364.75
  Hydrophobic surface: 573.675  Hydrophilic surface: 94.085
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs00983495
CHEMDIV-ZINC05051211