MMsINC Database Search


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MMsINC code: MMs03586503

Type: Neutral
Formula: C₁₉H₁₆N₃S+

SMILES:

s1c(ccc1C)C1[n+]2c([nH]c3c2cccc3)-c2c(N1)cccc2

InChI:

InChI=1/C19H15N3S/c1-12-10-11-17(23-12)19-20-14-7-3-2-6-13(14)18-21-15-8-4-5-9-16(15)22(18)19/h2-11,19H,1H3,(H,20,21)/p+1/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.6609 kcal/mol

Physical Properties
Molecular Weight: 318.424 g/mol	logS: -6.07385	SlogP: 4.56022	Reactive groups: 0

Topological Properties
Globularity: 0.213445	Sterimol/B1: 2.47954	Sterimol/B2: 2.50222	Sterimol/B3: 5.76339
Sterimol/B4: 9.44795	Sterimol/L: 13.2926

Surface and Volume Properties
Accessible surface: 540.993	Positive charged surface: 321.701	Negative charged surface: 219.292	Volume: 305
Hydrophobic surface: 474.11	Hydrophilic surface: 66.883

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: no related molecules available.