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MMsINC code: MMs00829240

Type: Tautomer
Formula: C₁₅H₁₃ClN₂S

SMILES:

Clc1ccc(cc1)-c1nc2SC=3CCCCC=3n2c1

InChI:

InChI=1/C15H13ClN2S/c16-11-7-5-10(6-8-11)12-9-18-13-3-1-2-4-14(13)19-15(18)17-12/h5-9H,1-4H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.1014 kcal/mol

Physical Properties
Molecular Weight: 288.802 g/mol	logS: -5.14199	SlogP: 5.0518	Reactive groups: 0

Topological Properties
Globularity: 0.0159904	Sterimol/B1: 2.92994	Sterimol/B2: 2.9711	Sterimol/B3: 3.57335
Sterimol/B4: 5.1703	Sterimol/L: 16.7809

Surface and Volume Properties
Accessible surface: 496.173	Positive charged surface: 249.058	Negative charged surface: 247.115	Volume: 264.125
Hydrophobic surface: 454.979	Hydrophilic surface: 41.194

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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: 1	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs00829239
CHEMDIV-ZINC00023697