MMsINC Database Search


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MMsINC code: MMs02763293

Type: Neutral
Formula: C₂₁H₁₉ClN₂O₄S

SMILES:

Clc1cc(C)c(NC(=O)COc2ccc(S(=O)(=O)Nc3ccccc3)cc2)cc1

InChI:

InChI=1/C21H19ClN2O4S/c1-15-13-16(22)7-12-20(15)23-21(25)14-28-18-8-10-19(11-9-18)29(26,27)24-17-5-3-2-4-6-17/h2-13,24H,14H2,1H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.9848 kcal/mol

Physical Properties
Molecular Weight: 430.912 g/mol	logS: -5.98829	SlogP: 4.46672	Reactive groups: 0

Topological Properties
Globularity: 0.0724398	Sterimol/B1: 3.08459	Sterimol/B2: 3.62916	Sterimol/B3: 5.85162
Sterimol/B4: 6.14137	Sterimol/L: 20.121

Surface and Volume Properties
Accessible surface: 683.076	Positive charged surface: 341.746	Negative charged surface: 341.33	Volume: 376.375
Hydrophobic surface: 561.785	Hydrophilic surface: 121.291

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.