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CHEMBRIDGE-ZINC02493807

 MMsINC code: MMs00711024
Type: Neutral
Formula: C13H21NOS
SMILES:   S(Cc1ccc(OCCCC)cc1)CCN
InChI:   InChI=1/C13H21NOS/c1-2-3-9-15-13-6-4-12(5-7-13)11-16-10-8-14/h4-7H,2-3,8-11,14H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=39.9719 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 239.383 g/mol  logS: -3.13626  SlogP: 3.3238  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0305406  Sterimol/B1: 2.67255  Sterimol/B2: 2.97746  Sterimol/B3: 3.67882
  Sterimol/B4: 5.01902  Sterimol/L: 19.0943 
 
 Surface and Volume Properties
  Accessible surface: 535.111  Positive charged surface: 391.276  Negative charged surface: 143.835  Volume: 255.75
  Hydrophobic surface: 404.716  Hydrophilic surface: 130.395
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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


MMs00711025
CHEMBRIDGE-ZINC02493807