MMsINC Database Search


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MMsINC code: MMs01502606

Type: Neutral
Formula: C₂₁H₁₉ClN₂O₄S

SMILES:

Clc1ccc(NC(=O)c2ccc(S(=O)(=O)N(C)c3ccccc3OC)cc2)cc1

InChI:

InChI=1/C21H19ClN2O4S/c1-24(19-5-3-4-6-20(19)28-2)29(26,27)18-13-7-15(8-14-18)21(25)23-17-11-9-16(22)10-12-17/h3-14H,1-2H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.735 kcal/mol

Physical Properties
Molecular Weight: 430.912 g/mol	logS: -5.87696	SlogP: 4.426	Reactive groups: 0

Topological Properties
Globularity: 0.0651893	Sterimol/B1: 2.40334	Sterimol/B2: 2.86056	Sterimol/B3: 5.44187
Sterimol/B4: 7.00232	Sterimol/L: 20.0851

Surface and Volume Properties
Accessible surface: 647.783	Positive charged surface: 347.56	Negative charged surface: 300.222	Volume: 380
Hydrophobic surface: 559.747	Hydrophilic surface: 88.036

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.