MMsINC Database Search


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MMsINC code: MMs01258011

Type: Neutral
Formula: C₁₉H₁₇ClN₂O₅S

SMILES:

Clc1ccc(cc1S(=O)(=O)NCc1occc1)C(=O)Nc1ccccc1OC

InChI:

InChI=1/C19H17ClN2O5S/c1-26-17-7-3-2-6-16(17)22-19(23)13-8-9-15(20)18(11-13)28(24,25)21-12-14-5-4-10-27-14/h2-11,21H,12H2,1H3,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.1133 kcal/mol

Physical Properties
Molecular Weight: 420.873 g/mol	logS: -5.49699	SlogP: 3.9388	Reactive groups: 0

Topological Properties
Globularity: 0.0573715	Sterimol/B1: 2.47312	Sterimol/B2: 3.95358	Sterimol/B3: 4.68634
Sterimol/B4: 7.69942	Sterimol/L: 19.8591

Surface and Volume Properties
Accessible surface: 654.664	Positive charged surface: 332.21	Negative charged surface: 322.454	Volume: 353.5
Hydrophobic surface: 520.495	Hydrophilic surface: 134.169

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.