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MMsINC code: MMs00850915

Type: Neutral
Formula: C₁₆H₁₄ClN₂S+

SMILES:

Clc1cc(-n2cc([nH+]c2SC)-c2ccccc2)ccc1

InChI:

InChI=1/C16H13ClN2S/c1-20-16-18-15(12-6-3-2-4-7-12)11-19(16)14-9-5-8-13(17)10-14/h2-11H,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.4207 kcal/mol

Physical Properties
Molecular Weight: 301.821 g/mol	logS: -6.43519	SlogP: 4.3337	Reactive groups: 0

Topological Properties
Globularity: 0.0216646	Sterimol/B1: 2.36777	Sterimol/B2: 3.23262	Sterimol/B3: 3.45241
Sterimol/B4: 8.67755	Sterimol/L: 15.9285

Surface and Volume Properties
Accessible surface: 538.073	Positive charged surface: 261.849	Negative charged surface: 276.224	Volume: 284
Hydrophobic surface: 460.377	Hydrophilic surface: 77.696

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

MMs00850916
CHEMDIV-ZINC00424453