MMsINC Database Search


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MMsINC code: MMs00649349

Type: Neutral
Formula: C₁₉H₁₅NO₄S

SMILES:

s1c(cc(C(O)=O)c1NC(=O)c1ccccc1OC)-c1ccccc1

InChI:

InChI=1/C19H15NO4S/c1-24-15-10-6-5-9-13(15)17(21)20-18-14(19(22)23)11-16(25-18)12-7-3-2-4-8-12/h2-11H,1H3,(H,20,21)(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.0372 kcal/mol

Physical Properties
Molecular Weight: 353.398 g/mol	logS: -5.73484	SlogP: 4.3742	Reactive groups: 0

Topological Properties
Globularity: 0.00209177	Sterimol/B1: 2.37252	Sterimol/B2: 2.37756	Sterimol/B3: 2.42483
Sterimol/B4: 9.82614	Sterimol/L: 17.4754

Surface and Volume Properties
Accessible surface: 591.697	Positive charged surface: 333.187	Negative charged surface: 258.51	Volume: 317.25
Hydrophobic surface: 475.542	Hydrophilic surface: 116.155

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

MMs00649350
CHEMBRIDGE-ZINC00978496