MMsINC Database Search


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MMsINC code: MMs02723782

Type: Neutral
Formula: C₂₁H₂₇ClN₂O₄S

SMILES:

Clc1cc(S(=O)(=O)NC(C)C)ccc1OCC(=O)Nc1c(cccc1CC)CC

InChI:

InChI=1/C21H27ClN2O4S/c1-5-15-8-7-9-16(6-2)21(15)23-20(25)13-28-19-11-10-17(12-18(19)22)29(26,27)24-14(3)4/h7-12,14,24H,5-6,13H2,1-4H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.1596 kcal/mol

Physical Properties
Molecular Weight: 438.976 g/mol	logS: -6.00976	SlogP: 4.16894	Reactive groups: 0

Topological Properties
Globularity: 0.0514968	Sterimol/B1: 2.38156	Sterimol/B2: 3.48453	Sterimol/B3: 5.45923
Sterimol/B4: 9.08161	Sterimol/L: 19.6946

Surface and Volume Properties
Accessible surface: 723.159	Positive charged surface: 404.048	Negative charged surface: 319.111	Volume: 405.125
Hydrophobic surface: 532.188	Hydrophilic surface: 190.971

Pharmacophoric Properties
Hydrogen bond donors: 2	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.