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MMsINC code: MMs01761205

Type: Neutral
Formula: C₁₉H₁₈ClN₃O₄S

SMILES:

Clc1ccccc1-c1c(noc1C)C(=O)NCCc1ccc(S(=O)(=O)N)cc1

InChI:

InChI=1/C19H18ClN3O4S/c1-12-17(15-4-2-3-5-16(15)20)18(23-27-12)19(24)22-11-10-13-6-8-14(9-7-13)28(21,25)26/h2-9H,10-11H2,1H3,(H,22,24)(H2,21,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.5919 kcal/mol

Physical Properties
Molecular Weight: 419.889 g/mol	logS: -5.86032	SlogP: 2.92329	Reactive groups: 0

Topological Properties
Globularity: 0.0505759	Sterimol/B1: 2.77532	Sterimol/B2: 3.62603	Sterimol/B3: 4.75774
Sterimol/B4: 7.75385	Sterimol/L: 19.1128

Surface and Volume Properties
Accessible surface: 670.979	Positive charged surface: 335.227	Negative charged surface: 335.751	Volume: 361.5
Hydrophobic surface: 476.63	Hydrophilic surface: 194.349

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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

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Ions/Tautomers related molecules

MMs01761206
IBS-ZINC01101480