MMsINC Database Search


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MMsINC code: MMs02786374

Type: Neutral
Formula: C₂₀H₁₈ClN₃O₃S

SMILES:

Clc1ccc(nc1)NS(=O)(=O)c1cc(ccc1C)C(=O)Nc1ccccc1C

InChI:

InChI=1/C20H18ClN3O3S/c1-13-5-3-4-6-17(13)23-20(25)15-8-7-14(2)18(11-15)28(26,27)24-19-10-9-16(21)12-22-19/h3-12H,1-2H3,(H,22,24)(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.0698 kcal/mol

Physical Properties
Molecular Weight: 415.901 g/mol	logS: -5.12506	SlogP: 4.40494	Reactive groups: 0

Topological Properties
Globularity: 0.118055	Sterimol/B1: 2.21695	Sterimol/B2: 4.7215	Sterimol/B3: 6.65447
Sterimol/B4: 7.47372	Sterimol/L: 16.4542

Surface and Volume Properties
Accessible surface: 639.478	Positive charged surface: 309.972	Negative charged surface: 329.506	Volume: 361.375
Hydrophobic surface: 535.069	Hydrophilic surface: 104.409

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: no related molecules available.