MMsINC Database Search


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MMsINC code: MMs02001893

Type: Neutral
Formula: C₂₁H₁₈ClN₃O₂S

SMILES:

Clc1ccccc1-c1noc(C)c1C(=O)NCCSc1c2c([nH]c1)cccc2

InChI:

InChI=1/C21H18ClN3O2S/c1-13-19(20(25-27-13)14-6-2-4-8-16(14)22)21(26)23-10-11-28-18-12-24-17-9-5-3-7-15(17)18/h2-9,12,24H,10-11H2,1H3,(H,23,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.2948 kcal/mol

Physical Properties
Molecular Weight: 411.913 g/mol	logS: -6.72586	SlogP: 5.30682	Reactive groups: 0

Topological Properties
Globularity: 0.0835874	Sterimol/B1: 2.15885	Sterimol/B2: 4.14051	Sterimol/B3: 4.5493
Sterimol/B4: 10.3453	Sterimol/L: 18.0542

Surface and Volume Properties
Accessible surface: 685.036	Positive charged surface: 334.337	Negative charged surface: 344.973	Volume: 373.875
Hydrophobic surface: 557.034	Hydrophilic surface: 128.002

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.