MMsINC Database Search


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

MMsINC code: MMs02764936

Type: Neutral
Formula: C₂₀H₁₈ClN₃O₃S

SMILES:

Clc1ccc(S(=O)(=O)N(CC(=O)Nc2cccnc2)c2ccc(cc2)C)cc1

InChI:

InChI=1/C20H18ClN3O3S/c1-15-4-8-18(9-5-15)24(14-20(25)23-17-3-2-12-22-13-17)28(26,27)19-10-6-16(21)7-11-19/h2-13H,14H2,1H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.189 kcal/mol

Physical Properties
Molecular Weight: 415.901 g/mol	logS: -5.0688	SlogP: 3.87742	Reactive groups: 0

Topological Properties
Globularity: 0.11707	Sterimol/B1: 2.05592	Sterimol/B2: 3.74111	Sterimol/B3: 4.4667
Sterimol/B4: 11.5962	Sterimol/L: 17.3989

Surface and Volume Properties
Accessible surface: 662.2	Positive charged surface: 363.504	Negative charged surface: 298.695	Volume: 367.75
Hydrophobic surface: 566.775	Hydrophilic surface: 95.425

Pharmacophoric Properties
Hydrogen bond donors: 1	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.