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MMsINC code: MMs00632263

Type: Tautomer
Formula: C₁₅H₁₃ClN₂S

SMILES:

Clc1cc2nc(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)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.7074 kcal/mol

Physical Properties
Molecular Weight: 288.802 g/mol	logS: -5.99138	SlogP: 4.55107	Reactive groups: 0

Topological Properties
Globularity: 0.0512101	Sterimol/B1: 3.61719	Sterimol/B2: 3.61808	Sterimol/B3: 4.01138
Sterimol/B4: 5.9155	Sterimol/L: 15.9489

Surface and Volume Properties
Accessible surface: 532.333	Positive charged surface: 261.728	Negative charged surface: 270.606	Volume: 267.25
Hydrophobic surface: 442.747	Hydrophilic surface: 89.586

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
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

search links for this molecule:

Parent related molecule:

MMs00632262
CHEMBRIDGE-ZINC00561247