MMsINC Database Search


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MMsINC code: MMs01659924

Type: Neutral
Formula: C₂₀H₂₄ClN₃O₃S

SMILES:

Clc1ccc(NC(=O)Nc2ccccc2S(=O)(=O)N(C)C2CCCCC2)cc1

InChI:

InChI=1/C20H24ClN3O3S/c1-24(17-7-3-2-4-8-17)28(26,27)19-10-6-5-9-18(19)23-20(25)22-16-13-11-15(21)12-14-16/h5-6,9-14,17H,2-4,7-8H2,1H3,(H2,22,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.578 kcal/mol

Physical Properties
Molecular Weight: 421.949 g/mol	logS: -5.37104	SlogP: 4.9372	Reactive groups: 0

Topological Properties
Globularity: 0.174158	Sterimol/B1: 3.25386	Sterimol/B2: 4.08848	Sterimol/B3: 5.8614
Sterimol/B4: 7.46031	Sterimol/L: 16.3029

Surface and Volume Properties
Accessible surface: 636.676	Positive charged surface: 353.667	Negative charged surface: 283.009	Volume: 379.25
Hydrophobic surface: 554.514	Hydrophilic surface: 82.162

Pharmacophoric Properties
Hydrogen bond donors: 2	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: 1

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Ions/Tautomers related molecules: no related molecules available.