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CHEMBRIDGE-ZINC04990143

 MMsINC code: MMs00822442
Type: Neutral
Formula: C11H18NS+
SMILES:   s1cc(cc1)C[NH+]1CCCCCC1
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/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=19.2903 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 196.338 g/mol  logS: -1.84161  SlogP: 1.9734  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.151666  Sterimol/B1: 2.39569  Sterimol/B2: 3.40348  Sterimol/B3: 4.30404
  Sterimol/B4: 4.52448  Sterimol/L: 12.3621 
 
 Surface and Volume Properties
  Accessible surface: 407.142  Positive charged surface: 278.733  Negative charged surface: 128.41  Volume: 212.25
  Hydrophobic surface: 382.884  Hydrophilic surface: 24.258
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  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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Ions/Tautomers related molecules


MMs00822443
CHEMBRIDGE-ZINC04990143