MMsINC Database Search


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

MMsINC code: MMs01869101

Type: Neutral
Formula: C₂₁H₁₃Cl₂NO₃S

SMILES:

Clc1ccc(S(=O)(=O)C2=C(c3cc(Cl)ccc3NC2=O)c2ccccc2)cc1

InChI:

InChI=1/C21H13Cl2NO3S/c22-14-6-9-16(10-7-14)28(26,27)20-19(13-4-2-1-3-5-13)17-12-15(23)8-11-18(17)24-21(20)25/h1-12H,(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.304 kcal/mol

Physical Properties
Molecular Weight: 430.311 g/mol	logS: -7.46184	SlogP: 4.99609	Reactive groups: 0

Topological Properties
Globularity: 0.140661	Sterimol/B1: 2.56007	Sterimol/B2: 4.23439	Sterimol/B3: 4.53847
Sterimol/B4: 9.86062	Sterimol/L: 16.1875

Surface and Volume Properties
Accessible surface: 596.36	Positive charged surface: 236.26	Negative charged surface: 360.099	Volume: 355.125
Hydrophobic surface: 505.384	Hydrophilic surface: 90.976

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.