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NCID-ZINC04744237

 MMsINC code: MMs02399866
Type: Neutral
Formula: C17H16N2OS
SMILES:   S(Cc1[n+]([O-])c(c2c(n1)cccc2)C)c1ccc(cc1)C
InChI:   InChI=1/C17H16N2OS/c1-12-7-9-14(10-8-12)21-11-17-18-16-6-4-3-5-15(16)13(2)19(17)20/h3-10H,11H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.9887 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 296.394 g/mol  logS: -5.87614  SlogP: 4.04374  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0444625  Sterimol/B1: 3.16312  Sterimol/B2: 4.53557  Sterimol/B3: 4.60149
  Sterimol/B4: 4.97907  Sterimol/L: 17.4935 
 
 Surface and Volume Properties
  Accessible surface: 542.354  Positive charged surface: 283.958  Negative charged surface: 253.909  Volume: 285
  Hydrophobic surface: 458.461  Hydrophilic surface: 83.893
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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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Ions/Tautomers related molecules: no related molecules available.