MMsINC Database Search


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MMsINC code: MMs01425962

Type: Neutral
Formula: C₂₁H₁₉Cl₂N₃O₃S₂

SMILES:

Clc1sc(Cl)cc1S(=O)(=O)Nc1ccc(cc1)C(=O)N1CCN(CC1)c1ccccc1

InChI:

InChI=1/C21H19Cl2N3O3S2/c22-19-14-18(20(23)30-19)31(28,29)24-16-8-6-15(7-9-16)21(27)26-12-10-25(11-13-26)17-4-2-1-3-5-17/h1-9,14,24H,10-13H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=169.06 kcal/mol

Physical Properties
Molecular Weight: 496.439 g/mol	logS: -6.7023	SlogP: 4.8181	Reactive groups: 0

Topological Properties
Globularity: 0.0673529	Sterimol/B1: 3.39102	Sterimol/B2: 4.12783	Sterimol/B3: 5.32362
Sterimol/B4: 5.99638	Sterimol/L: 19.7246

Surface and Volume Properties
Accessible surface: 707.905	Positive charged surface: 320.833	Negative charged surface: 387.072	Volume: 410.625
Hydrophobic surface: 588.269	Hydrophilic surface: 119.636

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: 0

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Ions/Tautomers related molecules: no related molecules available.