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ACDBLOCKS-ZINC02577414

 MMsINC code: MMs00000833
Type: Neutral
Formula: C9H14NS+
SMILES:   s1cccc1C1[NH2+]CCCC1
InChI:   InChI=1/C9H13NS/c1-2-6-10-8(4-1)9-5-3-7-11-9/h3,5,7-8,10H,1-2,4,6H2/p+1/t8-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=2.6365 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 168.284 g/mol  logS: -1.66181  SlogP: 1.632  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.143006  Sterimol/B1: 3.00606  Sterimol/B2: 3.45643  Sterimol/B3: 3.79026
  Sterimol/B4: 3.84776  Sterimol/L: 11.6185 
 
 Surface and Volume Properties
  Accessible surface: 369.171  Positive charged surface: 254.044  Negative charged surface: 115.127  Volume: 174.875
  Hydrophobic surface: 334.065  Hydrophilic surface: 35.106
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 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


MMs00000834
ACDBLOCKS-ZINC02577414