MMsINC Database Search


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MMsINC code: MMs00088659

Type: Neutral
Formula: C₁₄H₁₃NO₄S

SMILES:

S(=O)(=O)(Nc1ccccc1C(O)=O)c1ccc(cc1)C

InChI:

InChI=1/C14H13NO4S/c1-10-6-8-11(9-7-10)20(18,19)15-13-5-3-2-4-12(13)14(16)17/h2-9,15H,1H3,(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.582 kcal/mol

Physical Properties
Molecular Weight: 291.327 g/mol	logS: -3.49004	SlogP: 2.49402	Reactive groups: 0

Topological Properties
Globularity: 0.303782	Sterimol/B1: 2.82404	Sterimol/B2: 4.03993	Sterimol/B3: 5.00495
Sterimol/B4: 6.35098	Sterimol/L: 11.914

Surface and Volume Properties
Accessible surface: 479.393	Positive charged surface: 254.001	Negative charged surface: 225.392	Volume: 254.625
Hydrophobic surface: 323.174	Hydrophilic surface: 156.219

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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

MMs00088660
ASINEX-ZINC00190722