MMsINC Database Search


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MMsINC code: MMs02990158

Type: Neutral
Formula: C₁₈H₁₇NO₅S₂

SMILES:

S(=O)(=O)(c1cc(NS(=O)(=O)C)c2c(cccc2)c1O)c1ccc(cc1)C

InChI:

InChI=1/C18H17NO5S2/c1-12-7-9-13(10-8-12)26(23,24)17-11-16(19-25(2,21)22)14-5-3-4-6-15(14)18(17)20/h3-11,19-20H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.7222 kcal/mol

Physical Properties
Molecular Weight: 391.468 g/mol	logS: -5.17726	SlogP: 3.05812	Reactive groups: 0

Topological Properties
Globularity: 0.111733	Sterimol/B1: 2.54957	Sterimol/B2: 5.21778	Sterimol/B3: 5.86984
Sterimol/B4: 6.25925	Sterimol/L: 15.2526

Surface and Volume Properties
Accessible surface: 583.312	Positive charged surface: 277.859	Negative charged surface: 296.971	Volume: 327.75
Hydrophobic surface: 428.066	Hydrophilic surface: 155.246

Pharmacophoric Properties
Hydrogen bond donors: 2	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: 1

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Ions/Tautomers related molecules: no related molecules available.