MMsINC Database Search


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MMsINC code: MMs00411917

Type: Neutral
Formula: C₂₀H₁₇ClN₂O₃S

SMILES:

Clc1ccc(cc1)/C(=N/S(=O)(=O)c1ccccc1)/Nc1ccc(OC)cc1

InChI:

InChI=1/C20H17ClN2O3S/c1-26-18-13-11-17(12-14-18)22-20(15-7-9-16(21)10-8-15)23-27(24,25)19-5-3-2-4-6-19/h2-14H,1H3,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.439 kcal/mol

Physical Properties
Molecular Weight: 400.886 g/mol	logS: -6.28126	SlogP: 4.5962	Reactive groups: 0

Topological Properties
Globularity: 0.118072	Sterimol/B1: 3.54847	Sterimol/B2: 3.79213	Sterimol/B3: 4.03106
Sterimol/B4: 8.92686	Sterimol/L: 17.4832

Surface and Volume Properties
Accessible surface: 641.115	Positive charged surface: 338.366	Negative charged surface: 302.749	Volume: 352.875
Hydrophobic surface: 579.823	Hydrophilic surface: 61.292

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.