MMsINC Database Search


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MMsINC code: MMs01766952

Type: Neutral
Formula: C₁₁H₉NO₄S

SMILES:

S1\C(=C/c2cccc(OC)c2O)\C(=O)NC1=O

InChI:

InChI=1/C11H9NO4S/c1-16-7-4-2-3-6(9(7)13)5-8-10(14)12-11(15)17-8/h2-5,13H,1H3,(H,12,14,15)/b8-5-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.1449 kcal/mol

Physical Properties
Molecular Weight: 251.262 g/mol	logS: -2.77909	SlogP: 1.7247	Reactive groups: 0

Topological Properties
Globularity: 0.0175985	Sterimol/B1: 2.52811	Sterimol/B2: 2.61304	Sterimol/B3: 3.98081
Sterimol/B4: 4.48685	Sterimol/L: 14.1249

Surface and Volume Properties
Accessible surface: 429.245	Positive charged surface: 248.014	Negative charged surface: 181.231	Volume: 209.125
Hydrophobic surface: 212.942	Hydrophilic surface: 216.303

Pharmacophoric Properties
Hydrogen bond donors: 2	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: no related molecules available.