MMsINC Database Search


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MMsINC code: MMs01446703

Type: Neutral
Formula: C₂₀H₁₉ClN₂O₅S

SMILES:

Clc1ccc(S(=O)(=O)N(C)c2ccccc2OC)cc1C(=O)NCc1occc1

InChI:

InChI=1/C20H19ClN2O5S/c1-23(18-7-3-4-8-19(18)27-2)29(25,26)15-9-10-17(21)16(12-15)20(24)22-13-14-6-5-11-28-14/h3-12H,13H2,1-2H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.5117 kcal/mol

Physical Properties
Molecular Weight: 434.9 g/mol	logS: -5.57257	SlogP: 3.9631	Reactive groups: 0

Topological Properties
Globularity: 0.087559	Sterimol/B1: 2.22812	Sterimol/B2: 3.68978	Sterimol/B3: 4.90507
Sterimol/B4: 9.15456	Sterimol/L: 17.0426

Surface and Volume Properties
Accessible surface: 650.669	Positive charged surface: 356.515	Negative charged surface: 294.153	Volume: 376.75
Hydrophobic surface: 544.157	Hydrophilic surface: 106.512

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.