MMsINC Database Search


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MMsINC code: MMs02261340

Type: Neutral
Formula: C₂₂H₁₇NO₅S₂

SMILES:

S(=O)(=O)(c1cc(NS(=O)(=O)c2ccccc2)c2c(cccc2)c1O)c1ccccc1

InChI:

InChI=1/C22H17NO5S2/c24-22-19-14-8-7-13-18(19)20(23-30(27,28)17-11-5-2-6-12-17)15-21(22)29(25,26)16-9-3-1-4-10-16/h1-15,23-24H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.7362 kcal/mol

Physical Properties
Molecular Weight: 439.512 g/mol	logS: -6.5272	SlogP: 4.179	Reactive groups: 0

Topological Properties
Globularity: 0.168103	Sterimol/B1: 3.93625	Sterimol/B2: 4.27549	Sterimol/B3: 4.96199
Sterimol/B4: 7.43162	Sterimol/L: 16.5651

Surface and Volume Properties
Accessible surface: 627.863	Positive charged surface: 283.762	Negative charged surface: 335.605	Volume: 372.125
Hydrophobic surface: 485.538	Hydrophilic surface: 142.325

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.