MMsINC Database Search


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MMsINC code: MMs01340453

Type: Neutral
Formula: C₂₄H₂₁N₃O₆S₃

SMILES:

S(=O)(=O)(Nc1ccccc1)c1cc(S(=O)(=O)Nc2ccccc2)cc(S(=O)(=O)Nc2c
cccc2)c1

InChI:

InChI=1/C24H21N3O6S3/c28-34(29,25-19-10-4-1-5-11-19)22-16-23(35(30,31)26-20-12-6-2-7-13-20)18-24(17-22)36(32,33)27-21-14-8-3-9-15-21/h1-18,25-27H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.4106 kcal/mol

Physical Properties
Molecular Weight: 543.645 g/mol	logS: -6.3704	SlogP: 4.089	Reactive groups: 0

Topological Properties
Globularity: 0.207344	Sterimol/B1: 3.8648	Sterimol/B2: 5.63163	Sterimol/B3: 6.7016
Sterimol/B4: 7.36527	Sterimol/L: 15.4619

Surface and Volume Properties
Accessible surface: 707.248	Positive charged surface: 361.452	Negative charged surface: 345.796	Volume: 450.5
Hydrophobic surface: 483.448	Hydrophilic surface: 223.8

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 6	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.