MMsINC Database Search


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MMsINC code: MMs02559180

Type: Neutral
Formula: C₂₂H₁₇NO₃S₂

SMILES:

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

InChI:

InChI=1/C22H17NO3S2/c24-22-19-14-8-7-13-18(19)20(15-21(22)27-16-9-3-1-4-10-16)23-28(25,26)17-11-5-2-6-12-17/h1-15,23-24H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.3941 kcal/mol

Physical Properties
Molecular Weight: 407.514 g/mol	logS: -7.40791	SlogP: 5.4974	Reactive groups: 0

Topological Properties
Globularity: 0.270203	Sterimol/B1: 2.90861	Sterimol/B2: 5.79143	Sterimol/B3: 5.82849
Sterimol/B4: 5.95749	Sterimol/L: 13.9481

Surface and Volume Properties
Accessible surface: 587.333	Positive charged surface: 280.665	Negative charged surface: 299.548	Volume: 364.5
Hydrophobic surface: 446.282	Hydrophilic surface: 141.051

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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: 1

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Ions/Tautomers related molecules: no related molecules available.