MMsINC Database Search


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MMsINC code: MMs00185744

Type: Neutral
Formula: C₂₂H₁₇ClN₂O₄S₂

SMILES:

Clc1ccc(S(=O)(=O)c2cc(S(=O)(=O)Nc3cc4c(nc3)cccc4)c(cc2)C)cc1

InChI:

InChI=1/C22H17ClN2O4S2/c1-15-6-9-20(30(26,27)19-10-7-17(23)8-11-19)13-22(15)31(28,29)25-18-12-16-4-2-3-5-21(16)24-14-18/h2-14,25H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.3464 kcal/mol

Physical Properties
Molecular Weight: 472.973 g/mol	logS: -6.49457	SlogP: 4.83022	Reactive groups: 0

Topological Properties
Globularity: 0.289793	Sterimol/B1: 2.91162	Sterimol/B2: 5.92506	Sterimol/B3: 6.13923
Sterimol/B4: 6.73785	Sterimol/L: 14.3155

Surface and Volume Properties
Accessible surface: 625.119	Positive charged surface: 279.576	Negative charged surface: 340.897	Volume: 396
Hydrophobic surface: 481.862	Hydrophilic surface: 143.257

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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: 0

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Ions/Tautomers related molecules: no related molecules available.