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ENAMINE-ZINC03242023

 MMsINC code: MMs01325352
Type: Neutral
Formula: C19H16N3S+
SMILES:   s1ccc(C)c1C1n2c([nH+]c3c2cccc3)-c2c(N1)cccc2
InChI:   InChI=1/C19H15N3S/c1-12-10-11-23-17(12)19-20-14-7-3-2-6-13(14)18-21-15-8-4-5-9-16(15)22(18)19/h2-11,19-20H,1H3/p+1/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=29.892 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 318.424 g/mol  logS: -5.92093  SlogP: 4.56022  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.150425  Sterimol/B1: 2.10009  Sterimol/B2: 2.20717  Sterimol/B3: 6.20061
  Sterimol/B4: 9.09274  Sterimol/L: 12.8173 
 
 Surface and Volume Properties
  Accessible surface: 536.812  Positive charged surface: 298.518  Negative charged surface: 238.294  Volume: 306.875
  Hydrophobic surface: 482.739  Hydrophilic surface: 54.073
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 2
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs01325353
ENAMINE-ZINC03242023