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NANOSIN-ZINC00236055

 MMsINC code: MMs02191047
Type: Neutral
Formula: C11H14NS+
SMILES:   s1c2c([n+](CC)c1C)cc(cc2)C
InChI:   InChI=1/C11H14NS/c1-4-12-9(3)13-11-6-5-8(2)7-10(11)12/h5-7H,4H2,1-3H3/q+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=36.5918 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 192.306 g/mol  logS: -2.73303  SlogP: 3.09194  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0627891  Sterimol/B1: 2.06078  Sterimol/B2: 2.48145  Sterimol/B3: 3.55623
  Sterimol/B4: 6.68047  Sterimol/L: 11.4351 
 
 Surface and Volume Properties
  Accessible surface: 401.605  Positive charged surface: 242.438  Negative charged surface: 159.167  Volume: 199.375
  Hydrophobic surface: 365.571  Hydrophilic surface: 36.034
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 1
  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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Ions/Tautomers related molecules: no related molecules available.