MMsINC Database Search


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

MMsINC code: MMs01393657

Type: Neutral
Formula: C₂₁H₂₂ClN₃O₄S

SMILES:

Clc1ccc(cc1S(=O)(=O)N1CCc2c1cccc2)C(=O)N1CCC(CC1)C(=O)N

InChI:

InChI=1/C21H22ClN3O4S/c22-17-6-5-16(21(27)24-10-7-15(8-11-24)20(23)26)13-19(17)30(28,29)25-12-9-14-3-1-2-4-18(14)25/h1-6,13,15H,7-12H2,(H2,23,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.4202 kcal/mol

Physical Properties
Molecular Weight: 447.943 g/mol	logS: -4.66802	SlogP: 2.42887	Reactive groups: 0

Topological Properties
Globularity: 0.136928	Sterimol/B1: 2.55364	Sterimol/B2: 3.62346	Sterimol/B3: 4.69369
Sterimol/B4: 8.63624	Sterimol/L: 14.7167

Surface and Volume Properties
Accessible surface: 648.93	Positive charged surface: 376.133	Negative charged surface: 272.796	Volume: 384.625
Hydrophobic surface: 466.05	Hydrophilic surface: 182.88

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.