MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs02727184

Type: Neutral
Formula: C₂₀H₁₈ClN₃O₃S

SMILES:

Clc1ccc(cc1NS(=O)(=O)c1ccc(cc1)C)C(=O)Nc1nccc(c1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.5585 kcal/mol

Physical Properties
Molecular Weight: 415.901 g/mol	logS: -5.75196	SlogP: 4.40494	Reactive groups: 0

Topological Properties
Globularity: 0.107528	Sterimol/B1: 2.28274	Sterimol/B2: 3.20888	Sterimol/B3: 5.83675
Sterimol/B4: 9.35364	Sterimol/L: 17.4848

Surface and Volume Properties
Accessible surface: 655.72	Positive charged surface: 339.541	Negative charged surface: 316.179	Volume: 362.75
Hydrophobic surface: 528.157	Hydrophilic surface: 127.563

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.