MMsINC Database Search


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MMsINC code: MMs02990313

Type: Neutral
Formula: C₁₉H₁₉NO₅S₂

SMILES:

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

InChI:

InChI=1/C19H19NO5S2/c1-3-26(22,23)20-17-12-18(19(21)16-7-5-4-6-15(16)17)27(24,25)14-10-8-13(2)9-11-14/h4-12,20-21H,3H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.1942 kcal/mol

Physical Properties
Molecular Weight: 405.495 g/mol	logS: -5.50447	SlogP: 3.44822	Reactive groups: 0

Topological Properties
Globularity: 0.106922	Sterimol/B1: 2.32515	Sterimol/B2: 3.65726	Sterimol/B3: 4.857
Sterimol/B4: 9.53002	Sterimol/L: 16.191

Surface and Volume Properties
Accessible surface: 617.006	Positive charged surface: 307.171	Negative charged surface: 300.325	Volume: 348.25
Hydrophobic surface: 447.423	Hydrophilic surface: 169.583

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.