MMsINC Database Search


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MMsINC code: MMs00226158

Type: Neutral
Formula: C₂₅H₂₃ClN₂O₄S₃

SMILES:

Clc1ccccc1CN(S(=O)(=O)c1ccc(S(=O)(=O)NCc2ccccc2)cc1)Cc1sccc1

InChI:

InChI=1/C25H23ClN2O4S3/c26-25-11-5-4-9-21(25)18-28(19-22-10-6-16-33-22)35(31,32)24-14-12-23(13-15-24)34(29,30)27-17-20-7-2-1-3-8-20/h1-16,27H,17-19H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.9986 kcal/mol

Physical Properties
Molecular Weight: 547.12 g/mol	logS: -6.98108	SlogP: 6.0703	Reactive groups: 0

Topological Properties
Globularity: 0.0503459	Sterimol/B1: 3.91941	Sterimol/B2: 4.30014	Sterimol/B3: 4.48479
Sterimol/B4: 7.88972	Sterimol/L: 21.5528

Surface and Volume Properties
Accessible surface: 754.973	Positive charged surface: 357.278	Negative charged surface: 397.696	Volume: 468.25
Hydrophobic surface: 621.418	Hydrophilic surface: 133.555

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: 0	Violations of Lipinski's rule: 2	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.