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CHEMBRIDGE-ZINC04990143

 MMsINC code: MMs00822443
Type: Tautomer
Formula: C11H17NS
SMILES:   s1cc(cc1)CN1CCCCCC1
InChI:   InChI=1/C11H17NS/c1-2-4-7-12(6-3-1)9-11-5-8-13-10-11/h5,8,10H,1-4,6-7,9H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=41.1355 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 195.33 g/mol  logS: -1.866  SlogP: 3.3905  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.220248  Sterimol/B1: 2.52773  Sterimol/B2: 3.49868  Sterimol/B3: 4.46482
  Sterimol/B4: 4.55128  Sterimol/L: 11.7526 
 
 Surface and Volume Properties
  Accessible surface: 402.072  Positive charged surface: 262.559  Negative charged surface: 139.513  Volume: 204
  Hydrophobic surface: 395.771  Hydrophilic surface: 6.301
 
 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:


MMs00822442
CHEMBRIDGE-ZINC04990143