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CHEMBLOCK-ZINC00099169

 MMsINC code: MMs00497472
Type: Neutral
Formula: C19H17N2S+
SMILES:   s1cccc1-c1[nH+]c2c(n1Cc1ccc(cc1)C)cccc2
InChI:   InChI=1/C19H16N2S/c1-14-8-10-15(11-9-14)13-21-17-6-3-2-5-16(17)20-19(21)18-7-4-12-22-18/h2-12H,13H2,1H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.8679 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 305.425 g/mol  logS: -6.22423  SlogP: 4.80702  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.160563  Sterimol/B1: 2.32267  Sterimol/B2: 2.49425  Sterimol/B3: 4.9399
  Sterimol/B4: 8.56875  Sterimol/L: 14.0426 
 
 Surface and Volume Properties
  Accessible surface: 538.242  Positive charged surface: 317.834  Negative charged surface: 220.408  Volume: 308.125
  Hydrophobic surface: 493.194  Hydrophilic surface: 45.048
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 2
  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


MMs00497473
CHEMBLOCK-ZINC00099169