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ASINEX-ZINC04218409

 MMsINC code: MMs00319100
Type: Neutral
Formula: C8H12NS+
SMILES:   s1c2c(cc1)C([NH2+]CC2)C
InChI:   InChI=1/C8H11NS/c1-6-7-3-5-10-8(7)2-4-9-6/h3,5-6,9H,2,4H2,1H3/p+1/t6-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=13.8735 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 154.257 g/mol  logS: -1.41874  SlogP: 1.02407  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.143505  Sterimol/B1: 2.15113  Sterimol/B2: 2.56562  Sterimol/B3: 3.28817
  Sterimol/B4: 6.74477  Sterimol/L: 9.87427 
 
 Surface and Volume Properties
  Accessible surface: 336.316  Positive charged surface: 227.117  Negative charged surface: 109.199  Volume: 155.5
  Hydrophobic surface: 278.632  Hydrophilic surface: 57.684
 
 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


MMs00319101
ASINEX-ZINC04218409