MMsINC Database Search


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MMsINC code: MMs03575599

Type: Neutral
Formula: C₂₂H₂₁Cl₂N₃O₃S

SMILES:

Clc1cc(ccc1Cl)CN(S(=O)(=O)c1ccc(cc1)C)CC(=O)NCc1cccnc1

InChI:

InChI=1/C22H21Cl2N3O3S/c1-16-4-7-19(8-5-16)31(29,30)27(14-17-6-9-20(23)21(24)11-17)15-22(28)26-13-18-3-2-10-25-12-18/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)=71.1046 kcal/mol

Physical Properties
Molecular Weight: 478.4 g/mol	logS: -5.69117	SlogP: 4.73692	Reactive groups: 0

Topological Properties
Globularity: 0.0785663	Sterimol/B1: 2.3377	Sterimol/B2: 2.83364	Sterimol/B3: 5.10207
Sterimol/B4: 12.657	Sterimol/L: 18.0052

Surface and Volume Properties
Accessible surface: 727.231	Positive charged surface: 380.834	Negative charged surface: 346.397	Volume: 417.625
Hydrophobic surface: 623.831	Hydrophilic surface: 103.4

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.