MMsINC Database Search


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MMsINC code: MMs02599106

Type: Ionized
Formula: C₁₅H₁₄NO₄S-

SMILES:

S(=O)(=O)(Nc1cc(C)c(cc1)C)c1cc(ccc1)C(=O)[O-]

InChI:

InChI=1/C15H15NO4S/c1-10-6-7-13(8-11(10)2)16-21(19,20)14-5-3-4-12(9-14)15(17)18/h3-9,16H,1-2H3,(H,17,18)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.2008 kcal/mol

Physical Properties
Molecular Weight: 304.346 g/mol	logS: -4.22441	SlogP: 1.46774	Reactive groups: 0

Topological Properties
Globularity: 0.328805	Sterimol/B1: 4.06265	Sterimol/B2: 4.95114	Sterimol/B3: 4.96894
Sterimol/B4: 5.7577	Sterimol/L: 11.6556

Surface and Volume Properties
Accessible surface: 489.48	Positive charged surface: 237.664	Negative charged surface: 251.815	Volume: 273.875
Hydrophobic surface: 322.868	Hydrophilic surface: 166.612

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 2	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

search links for this molecule:

Parent related molecule:

MMs02599105
OTAVA-ZINC05516184