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MMsINC code: MMs00632262

Type: Neutral
Formula: C₁₅H₁₄ClN₂S+

SMILES:

Clc1cc2[nH+]c(SCCc3ccccc3)[nH]c2cc1

InChI:

InChI=1/C15H13ClN2S/c16-12-6-7-13-14(10-12)18-15(17-13)19-9-8-11-4-2-1-3-5-11/h1-7,10H,8-9H2,(H,17,18)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=21.0039 kcal/mol

Physical Properties
Molecular Weight: 289.81 g/mol	logS: -5.96699	SlogP: 3.97017	Reactive groups: 0

Topological Properties
Globularity: 0.102173	Sterimol/B1: 2.29215	Sterimol/B2: 3.78992	Sterimol/B3: 4.20489
Sterimol/B4: 6.15321	Sterimol/L: 16.1022

Surface and Volume Properties
Accessible surface: 538.868	Positive charged surface: 283.446	Negative charged surface: 255.423	Volume: 269.375
Hydrophobic surface: 432.823	Hydrophilic surface: 106.045

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

MMs00632263
CHEMBRIDGE-ZINC00561247