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NCID-ZINC01657608

 MMsINC code: MMs02295683
Type: Tautomer
Formula: C13H15NS
SMILES:   s1c2c(cc1C1(N)CCCC1)cccc2
InChI:   InChI=1/C13H15NS/c14-13(7-3-4-8-13)12-9-10-5-1-2-6-11(10)15-12/h1-2,5-6,9H,3-4,7-8,14H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=43.8061 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 217.336 g/mol  logS: -3.65907  SlogP: 3.9408  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0686585  Sterimol/B1: 3.20297  Sterimol/B2: 3.2164  Sterimol/B3: 3.58174
  Sterimol/B4: 4.68017  Sterimol/L: 13.027 
 
 Surface and Volume Properties
  Accessible surface: 428.487  Positive charged surface: 253.662  Negative charged surface: 169.289  Volume: 219
  Hydrophobic surface: 387.753  Hydrophilic surface: 40.734
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  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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Parent related molecule:


MMs02295682
NCID-ZINC01657608