MMsINC Database Search


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MMsINC code: MMs01271874

Type: Neutral
Formula: C₁₉H₁₉ClN₂O₃S

SMILES:

Clc1ccc(S(=O)(=O)CCC(=O)NCCc2c3c([nH]c2)cccc3)cc1

InChI:

InChI=1/C19H19ClN2O3S/c20-15-5-7-16(8-6-15)26(24,25)12-10-19(23)21-11-9-14-13-22-18-4-2-1-3-17(14)18/h1-8,13,22H,9-12H2,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.6949 kcal/mol

Physical Properties
Molecular Weight: 390.891 g/mol	logS: -4.43362	SlogP: 3.34397	Reactive groups: 0

Topological Properties
Globularity: 0.0479177	Sterimol/B1: 2.42024	Sterimol/B2: 3.70542	Sterimol/B3: 4.86114
Sterimol/B4: 6.7363	Sterimol/L: 20.5997

Surface and Volume Properties
Accessible surface: 663.755	Positive charged surface: 337.162	Negative charged surface: 321.874	Volume: 350
Hydrophobic surface: 512.07	Hydrophilic surface: 151.685

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.