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OTAVA-ZINC00144172

 MMsINC code: MMs02554537
Type: Neutral
Formula: C16H22NS2+
SMILES:   s1c2c([n+](C)c1\C=C(/SCC)\C(C)(C)C)cccc2
InChI:   InChI=1/C16H22NS2/c1-6-18-14(16(2,3)4)11-15-17(5)12-9-7-8-10-13(12)19-15/h7-11H,6H2,1-5H3/q+1/b14-11+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=278.864 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 292.491 g/mol  logS: -4.24812  SlogP: 5.2251  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0622472  Sterimol/B1: 2.57416  Sterimol/B2: 3.30836  Sterimol/B3: 3.77654
  Sterimol/B4: 7.52459  Sterimol/L: 14.7614 
 
 Surface and Volume Properties
  Accessible surface: 514.127  Positive charged surface: 344.599  Negative charged surface: 169.528  Volume: 292.125
  Hydrophobic surface: 394.536  Hydrophilic surface: 119.591
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.