MMsINC Database Search


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MMsINC code: MMs00830767

Type: Neutral
Formula: C₁₅H₁₅NO₅S

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)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.3125 kcal/mol

Physical Properties
Molecular Weight: 321.353 g/mol	logS: -3.28856	SlogP: 2.50804	Reactive groups: 0

Topological Properties
Globularity: 0.333138	Sterimol/B1: 2.35316	Sterimol/B2: 3.95868	Sterimol/B3: 4.86228
Sterimol/B4: 7.77563	Sterimol/L: 12.5677

Surface and Volume Properties
Accessible surface: 512.954	Positive charged surface: 289.485	Negative charged surface: 223.469	Volume: 276.75
Hydrophobic surface: 308.262	Hydrophilic surface: 204.692

Pharmacophoric Properties
Hydrogen bond donors: 4	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

MMs00830768
CHEMDIV-ZINC00073683