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ASINEX-ZINC04218407

 MMsINC code: MMs00319096
Type: Neutral
Formula: C9H14NS+
SMILES:   s1c2c(cc1)C([NH2+]CC2)CC
InChI:   InChI=1/C9H13NS/c1-2-8-7-4-6-11-9(7)3-5-10-8/h4,6,8,10H,2-3,5H2,1H3/p+1/t8-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=13.7694 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 168.284 g/mol  logS: -1.62051  SlogP: 1.41417  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.114524  Sterimol/B1: 2.845  Sterimol/B2: 3.02639  Sterimol/B3: 4.12005
  Sterimol/B4: 5.12234  Sterimol/L: 10.8189 
 
 Surface and Volume Properties
  Accessible surface: 361.995  Positive charged surface: 245.365  Negative charged surface: 116.63  Volume: 173.75
  Hydrophobic surface: 310.877  Hydrophilic surface: 51.118
 
 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


MMs00319097
ASINEX-ZINC04218407