MMsINC Database Search


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MMsINC code: MMs00830768

Type: Ionized
Formula: C₁₅H₁₄NO₅S-

SMILES:

S(=O)(=O)(Nc1cc(C(=O)[O-])c(O)cc1)c1ccc(cc1C)C

InChI:

InChI=1/C15H15NO5S/c1-9-3-6-14(10(2)7-9)22(20,21)16-11-4-5-13(17)12(8-11)15(18)19/h3-8,16-17H,1-2H3,(H,18,19)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=15.0332 kcal/mol

Physical Properties
Molecular Weight: 320.345 g/mol	logS: -3.54901	SlogP: 1.17334	Reactive groups: 0

Topological Properties
Globularity: 0.353388	Sterimol/B1: 2.19608	Sterimol/B2: 3.66332	Sterimol/B3: 5.32885
Sterimol/B4: 8.24714	Sterimol/L: 11.5308

Surface and Volume Properties
Accessible surface: 494.747	Positive charged surface: 241.464	Negative charged surface: 253.282	Volume: 277.25
Hydrophobic surface: 304.873	Hydrophilic surface: 189.874

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

MMs00830767
CHEMDIV-ZINC00073683