MMsINC Database Search


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MMsINC code: MMs00074005

Type: Neutral
Formula: C₂₀H₁₈N₃S+

SMILES:

S(Cc1ccccc1)c1[nH+]c2c(n1Cc1ncccc1)cccc2

InChI:

InChI=1/C20H17N3S/c1-2-8-16(9-3-1)15-24-20-22-18-11-4-5-12-19(18)23(20)14-17-10-6-7-13-21-17/h1-13H,14-15H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.3093 kcal/mol

Physical Properties
Molecular Weight: 332.451 g/mol	logS: -5.72792	SlogP: 4.7238	Reactive groups: 0

Topological Properties
Globularity: 0.0893646	Sterimol/B1: 3.81363	Sterimol/B2: 3.8896	Sterimol/B3: 4.27547
Sterimol/B4: 7.1062	Sterimol/L: 15.9365

Surface and Volume Properties
Accessible surface: 570.931	Positive charged surface: 352.807	Negative charged surface: 218.124	Volume: 331.5
Hydrophobic surface: 490.787	Hydrophilic surface: 80.144

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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

MMs00074006
ASINEX-ZINC00095089