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CHEMBRIDGE-ZINC04842756

 MMsINC code: MMs00800115
Type: Ionized
Formula: C20H28NO2S+
SMILES:   s1cccc1COc1ccc(cc1OC)C[NH2+]C1CCCCCC1
InChI:   InChI=1/C20H27NO2S/c1-22-20-13-16(14-21-17-7-4-2-3-5-8-17)10-11-19(20)23-15-18-9-6-12-24-18/h6,9-13,17,21H,2-5,7-8,14-15H2,1H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.5472 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 346.515 g/mol  logS: -4.76268  SlogP: 4.6547  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0434159  Sterimol/B1: 2.21801  Sterimol/B2: 3.34497  Sterimol/B3: 4.00483
  Sterimol/B4: 7.09955  Sterimol/L: 20.1044 
 
 Surface and Volume Properties
  Accessible surface: 665.659  Positive charged surface: 472.338  Negative charged surface: 193.321  Volume: 358.875
  Hydrophobic surface: 628.38  Hydrophilic surface: 37.279
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs00800114
CHEMBRIDGE-ZINC04842756