MMsINC Database Search


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MMsINC code: MMs03081504

Type: Ionized
Formula: C₂₂H₁₈NO₄S-

SMILES:

S(=O)(=O)(N1Cc2c(CC1C(=O)[O-])cccc2)c1ccc(cc1)-c1ccccc1

InChI:

InChI=1/C22H19NO4S/c24-22(25)21-14-18-8-4-5-9-19(18)15-23(21)28(26,27)20-12-10-17(11-13-20)16-6-2-1-3-7-16/h1-13,21H,14-15H2,(H,24,25)/p-1/t21-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.3265 kcal/mol

Physical Properties
Molecular Weight: 392.455 g/mol	logS: -5.93288	SlogP: 2.48547	Reactive groups: 0

Topological Properties
Globularity: 0.21559	Sterimol/B1: 3.6372	Sterimol/B2: 5.16769	Sterimol/B3: 5.26007
Sterimol/B4: 5.9512	Sterimol/L: 15.1834

Surface and Volume Properties
Accessible surface: 581.513	Positive charged surface: 294.946	Negative charged surface: 282.501	Volume: 359.625
Hydrophobic surface: 449.452	Hydrophilic surface: 132.061

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 2	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs03081503
PUBCHEM-ZINC03872815