MMsINC Database Search


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MMsINC code: MMs01245144

Type: Neutral
Formula: C₁₁H₉NO₄S

SMILES:

S1\C(=C/c2cc(OC)c(O)cc2)\C(=O)NC1=O

InChI:

InChI=1/C11H9NO4S/c1-16-8-4-6(2-3-7(8)13)5-9-10(14)12-11(15)17-9/h2-5,13H,1H3,(H,12,14,15)/b9-5-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.3376 kcal/mol

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

Topological Properties
Globularity: 0.0212784	Sterimol/B1: 2.34418	Sterimol/B2: 2.46846	Sterimol/B3: 2.80072
Sterimol/B4: 6.40979	Sterimol/L: 13.4901

Surface and Volume Properties
Accessible surface: 437.567	Positive charged surface: 251.773	Negative charged surface: 185.794	Volume: 209.125
Hydrophobic surface: 212.128	Hydrophilic surface: 225.439

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.