MMsINC Database Search


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MMsINC code: MMs02722527

Type: Neutral
Formula: C₁₉H₁₉Cl₃N₂O₃S

SMILES:

Clc1ccc(Cl)cc1S(=O)(=O)N1CCC(CC1)C(=O)NCc1ccc(Cl)cc1

InChI:

InChI=1/C19H19Cl3N2O3S/c20-15-3-1-13(2-4-15)12-23-19(25)14-7-9-24(10-8-14)28(26,27)18-11-16(21)5-6-17(18)22/h1-6,11,14H,7-10,12H2,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.8211 kcal/mol

Physical Properties
Molecular Weight: 461.797 g/mol	logS: -5.75064	SlogP: 4.6303	Reactive groups: 0

Topological Properties
Globularity: 0.0624268	Sterimol/B1: 2.75851	Sterimol/B2: 4.48327	Sterimol/B3: 5.43308
Sterimol/B4: 5.83128	Sterimol/L: 19.4153

Surface and Volume Properties
Accessible surface: 678.075	Positive charged surface: 307.621	Negative charged surface: 370.454	Volume: 381.875
Hydrophobic surface: 585.487	Hydrophilic surface: 92.588

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.