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CHEMDIV-ZINC06895165

 MMsINC code: MMs01057260
Type: Tautomer
Formula: C13H21NS
SMILES:   s1cc(CN2CCCCC2)c(CC)c1C
InChI:   InChI=1/C13H21NS/c1-3-13-11(2)15-10-12(13)9-14-7-5-4-6-8-14/h10H,3-9H2,1-2H3

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Drug Similarity  
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Potential Energy
Epot(MMFF94)=24.8965 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 223.384 g/mol  logS: -2.65331  SlogP: 3.87119  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.179706  Sterimol/B1: 2.49444  Sterimol/B2: 3.37409  Sterimol/B3: 4.11367
  Sterimol/B4: 6.92278  Sterimol/L: 12.3812 
 
 Surface and Volume Properties
  Accessible surface: 448.839  Positive charged surface: 315.582  Negative charged surface: 133.257  Volume: 240.5
  Hydrophobic surface: 423.087  Hydrophilic surface: 25.752
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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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Parent related molecule:


MMs01057259
CHEMDIV-ZINC06895165