MMsINC Database Search


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MMsINC code: MMs02782487

Type: Neutral
Formula: C₁₉H₂₁ClN₂O₅S

SMILES:

Clc1cc(N(S(=O)(=O)C)CC(=O)Nc2ccccc2C(OCC)=O)ccc1C

InChI:

InChI=1/C19H21ClN2O5S/c1-4-27-19(24)15-7-5-6-8-17(15)21-18(23)12-22(28(3,25)26)14-10-9-13(2)16(20)11-14/h5-11H,4,12H2,1-3H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.185 kcal/mol

Physical Properties
Molecular Weight: 424.905 g/mol	logS: -4.89857	SlogP: 3.22982	Reactive groups: 0

Topological Properties
Globularity: 0.124239	Sterimol/B1: 3.04605	Sterimol/B2: 4.47839	Sterimol/B3: 4.6153
Sterimol/B4: 8.24506	Sterimol/L: 16.9289

Surface and Volume Properties
Accessible surface: 668.962	Positive charged surface: 358.55	Negative charged surface: 310.411	Volume: 370.75
Hydrophobic surface: 527.974	Hydrophilic surface: 140.988

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.