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ASINEX-ZINC04218407

 MMsINC code: MMs00319097
Type: Tautomer
Formula: C9H13NS
SMILES:   s1c2c(cc1)C(NCC2)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/t8-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=23.9488 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 167.276 g/mol  logS: -1.6449  SlogP: 2.44037  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.104965  Sterimol/B1: 2.85537  Sterimol/B2: 2.96113  Sterimol/B3: 4.6167
  Sterimol/B4: 4.92697  Sterimol/L: 10.7415 
 
 Surface and Volume Properties
  Accessible surface: 355.702  Positive charged surface: 230.702  Negative charged surface: 125  Volume: 170.25
  Hydrophobic surface: 317.485  Hydrophilic surface: 38.217
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  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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Parent related molecule:


MMs00319096
ASINEX-ZINC04218407