MMsINC Database Search


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MMsINC code: MMs00310877

Type: Tautomer
Formula: C₂₁H₁₄ClN₃S

SMILES:

Clc1ccc(cc1)Cn1c2c(nc1/C(=C\c1sccc1)/C#N)cccc2

InChI:

InChI=1/C21H14ClN3S/c22-17-9-7-15(8-10-17)14-25-20-6-2-1-5-19(20)24-21(25)16(13-23)12-18-4-3-11-26-18/h1-12H,14H2/b16-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.22 kcal/mol

Physical Properties
Molecular Weight: 375.883 g/mol	logS: -6.47351	SlogP: 6.13008	Reactive groups: 0

Topological Properties
Globularity: 0.088246	Sterimol/B1: 2.42632	Sterimol/B2: 3.79653	Sterimol/B3: 4.39252
Sterimol/B4: 10.6038	Sterimol/L: 15.4001

Surface and Volume Properties
Accessible surface: 600.373	Positive charged surface: 257.125	Negative charged surface: 343.249	Volume: 341.625
Hydrophobic surface: 538.32	Hydrophilic surface: 62.053

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

search links for this molecule:

Parent related molecule:

MMs00310876
ASINEX-ZINC04149631