MMsINC Database Search


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MMsINC code: MMs00097745

Type: Neutral
Formula: C₁₄H₁₃NO₅S

SMILES:

S(=O)(=O)(Nc1ccccc1OC)c1cc(ccc1)C(O)=O

InChI:

InChI=1/C14H13NO5S/c1-20-13-8-3-2-7-12(13)15-21(18,19)11-6-4-5-10(9-11)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)=57.5861 kcal/mol

Physical Properties
Molecular Weight: 307.326 g/mol	logS: -3.0665	SlogP: 2.1942	Reactive groups: 0

Topological Properties
Globularity: 0.308106	Sterimol/B1: 2.25476	Sterimol/B2: 3.84306	Sterimol/B3: 5.78969
Sterimol/B4: 6.73919	Sterimol/L: 12.1226

Surface and Volume Properties
Accessible surface: 497.381	Positive charged surface: 287.777	Negative charged surface: 209.604	Volume: 261.625
Hydrophobic surface: 323.233	Hydrophilic surface: 174.148

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs00097746
ASINEX-ZINC00243061