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PUBCHEM-ZINC01999702

 MMsINC code: MMs02842042
Type: Neutral
Formula: C13H21NOS
SMILES:   S(CCN(CC)CC)c1ccccc1OC
InChI:   InChI=1/C13H21NOS/c1-4-14(5-2)10-11-16-13-9-7-6-8-12(13)15-3/h6-9H,4-5,10-11H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.955 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 239.383 g/mol  logS: -3.00897  SlogP: 3.1291  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0545156  Sterimol/B1: 2.36747  Sterimol/B2: 2.58889  Sterimol/B3: 4.73222
  Sterimol/B4: 6.6133  Sterimol/L: 13.961 
 
 Surface and Volume Properties
  Accessible surface: 507.578  Positive charged surface: 361.638  Negative charged surface: 145.939  Volume: 255.5
  Hydrophobic surface: 423.789  Hydrophilic surface: 83.789
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs02842043
PUBCHEM-ZINC01999702