MMsINC Database Search


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MMsINC code: MMs02768248

Type: Neutral
Formula: C₂₂H₂₁Cl₂N₃O₃S

SMILES:

Clc1cc(ccc1Cl)CN(S(=O)(=O)c1ccc(cc1)C)CC(=O)NCc1ncccc1

InChI:

InChI=1/C22H21Cl2N3O3S/c1-16-5-8-19(9-6-16)31(29,30)27(14-17-7-10-20(23)21(24)12-17)15-22(28)26-13-18-4-2-3-11-25-18/h2-12H,13-15H2,1H3,(H,26,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.2389 kcal/mol

Physical Properties
Molecular Weight: 478.4 g/mol	logS: -5.84409	SlogP: 4.73692	Reactive groups: 0

Topological Properties
Globularity: 0.0721444	Sterimol/B1: 2.32662	Sterimol/B2: 2.59956	Sterimol/B3: 5.10798
Sterimol/B4: 12.9927	Sterimol/L: 18.0967

Surface and Volume Properties
Accessible surface: 733.544	Positive charged surface: 374.012	Negative charged surface: 359.533	Volume: 420.25
Hydrophobic surface: 632.599	Hydrophilic surface: 100.945

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: 0

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Ions/Tautomers related molecules: no related molecules available.