MMsINC Database Search


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

MMsINC code: MMs02782540

Type: Neutral
Formula: C₂₂H₂₂ClN₃O₃S

SMILES:

Clc1cc(N(S(=O)(=O)c2ccc(cc2)C)CC(=O)NCc2ccncc2)ccc1C

InChI:

InChI=1/C22H22ClN3O3S/c1-16-3-7-20(8-4-16)30(28,29)26(19-6-5-17(2)21(23)13-19)15-22(27)25-14-18-9-11-24-12-10-18/h3-13H,14-15H2,1-2H3,(H,25,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.4729 kcal/mol

Physical Properties
Molecular Weight: 443.955 g/mol	logS: -5.17331	SlogP: 4.12994	Reactive groups: 0

Topological Properties
Globularity: 0.0920859	Sterimol/B1: 2.16349	Sterimol/B2: 2.78563	Sterimol/B3: 5.38812
Sterimol/B4: 11.6578	Sterimol/L: 17.0576

Surface and Volume Properties
Accessible surface: 714.198	Positive charged surface: 419.915	Negative charged surface: 294.283	Volume: 401.875
Hydrophobic surface: 611.294	Hydrophilic surface: 102.904

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.