MMsINC Database Search


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MMsINC code: MMs02727752

Type: Neutral
Formula: C₂₀H₁₇ClN₂O₄S

SMILES:

Clc1ccc(cc1S(=O)(=O)Nc1ccccc1)C(=O)Nc1ccc(OC)cc1

InChI:

InChI=1/C20H17ClN2O4S/c1-27-17-10-8-15(9-11-17)22-20(24)14-7-12-18(21)19(13-14)28(25,26)23-16-5-3-2-4-6-16/h2-13,23H,1H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.3568 kcal/mol

Physical Properties
Molecular Weight: 416.885 g/mol	logS: -5.80138	SlogP: 4.4017	Reactive groups: 0

Topological Properties
Globularity: 0.102718	Sterimol/B1: 3.65703	Sterimol/B2: 4.11428	Sterimol/B3: 5.24448
Sterimol/B4: 6.52608	Sterimol/L: 17.4219

Surface and Volume Properties
Accessible surface: 644.361	Positive charged surface: 342.798	Negative charged surface: 301.563	Volume: 360.25
Hydrophobic surface: 523.851	Hydrophilic surface: 120.51

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.