MMsINC Database Search


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MMsINC code: MMs02781590

Type: Neutral
Formula: C₂₀H₁₆Cl₂N₂O₄S

SMILES:

Clc1cc(NC(=O)c2cc(S(=O)(=O)Nc3cc(Cl)ccc3)ccc2OC)ccc1

InChI:

InChI=1/C20H16Cl2N2O4S/c1-28-19-9-8-17(29(26,27)24-16-7-3-5-14(22)11-16)12-18(19)20(25)23-15-6-2-4-13(21)10-15/h2-12,24H,1H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.4214 kcal/mol

Physical Properties
Molecular Weight: 451.33 g/mol	logS: -6.53567	SlogP: 5.0551	Reactive groups: 0

Topological Properties
Globularity: 0.0965939	Sterimol/B1: 2.3167	Sterimol/B2: 3.89276	Sterimol/B3: 5.31673
Sterimol/B4: 8.96574	Sterimol/L: 18.5795

Surface and Volume Properties
Accessible surface: 674.58	Positive charged surface: 318.452	Negative charged surface: 356.127	Volume: 373.625
Hydrophobic surface: 556.932	Hydrophilic surface: 117.648

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: 1	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.