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NCID-ZINC04744234

 MMsINC code: MMs02399864
Type: Neutral
Formula: C17H16N2OS
SMILES:   S(Cc1[n+]([O-])c(c2c(n1)cccc2)C)c1ccccc1C
InChI:   InChI=1/C17H16N2OS/c1-12-7-3-6-10-16(12)21-11-17-18-15-9-5-4-8-14(15)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)=89.1769 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 296.394 g/mol  logS: -5.56269  SlogP: 4.04374  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0998148  Sterimol/B1: 2.08566  Sterimol/B2: 4.14801  Sterimol/B3: 5.28367
  Sterimol/B4: 6.67455  Sterimol/L: 16.419 
 
 Surface and Volume Properties
  Accessible surface: 536.456  Positive charged surface: 284.699  Negative charged surface: 246.391  Volume: 288.25
  Hydrophobic surface: 462.993  Hydrophilic surface: 73.463
 
 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.