MMsINC Database Search


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MMsINC code: MMs01238646

Type: Neutral
Formula: C₁₈H₁₅ClN₂O₄S₂

SMILES:

Clc1ccc(S(=O)(=O)Nc2ccccc2)cc1S(=O)(=O)Nc1ccccc1

InChI:

InChI=1/C18H15ClN2O4S2/c19-17-12-11-16(26(22,23)20-14-7-3-1-4-8-14)13-18(17)27(24,25)21-15-9-5-2-6-10-15/h1-13,20-21H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.4894 kcal/mol

Physical Properties
Molecular Weight: 422.913 g/mol	logS: -5.44285	SlogP: 3.9416	Reactive groups: 0

Topological Properties
Globularity: 0.273371	Sterimol/B1: 3.55032	Sterimol/B2: 3.68546	Sterimol/B3: 5.97614
Sterimol/B4: 6.80938	Sterimol/L: 12.4816

Surface and Volume Properties
Accessible surface: 569.866	Positive charged surface: 261.237	Negative charged surface: 308.629	Volume: 344.25
Hydrophobic surface: 417.413	Hydrophilic surface: 152.453

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.