MMsINC Database Search


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MMsINC code: MMs01631844

Type: Neutral
Formula: C₂₀H₂₅ClN₂O₄S

SMILES:

Clc1cc(ccc1)C(=O)Nc1cc(S(=O)(=O)N(CC)CC)ccc1OC(C)C

InChI:

InChI=1/C20H25ClN2O4S/c1-5-23(6-2)28(25,26)17-10-11-19(27-14(3)4)18(13-17)22-20(24)15-8-7-9-16(21)12-15/h7-14H,5-6H2,1-4H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.9442 kcal/mol

Physical Properties
Molecular Weight: 424.949 g/mol	logS: -5.36194	SlogP: 4.41	Reactive groups: 0

Topological Properties
Globularity: 0.091957	Sterimol/B1: 2.17866	Sterimol/B2: 4.3287	Sterimol/B3: 5.76086
Sterimol/B4: 9.19138	Sterimol/L: 17.438

Surface and Volume Properties
Accessible surface: 693.924	Positive charged surface: 383.999	Negative charged surface: 309.925	Volume: 390.625
Hydrophobic surface: 524.884	Hydrophilic surface: 169.04

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: 1

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Ions/Tautomers related molecules: no related molecules available.