MMsINC Database Search


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MMsINC code: MMs00752516

Type: Neutral
Formula: C₁₉H₁₅NO₃S

SMILES:

s1c(C)c(-c2ccccc2)c(C(O)=O)c1NC(=O)c1ccccc1

InChI:

InChI=1/C19H15NO3S/c1-12-15(13-8-4-2-5-9-13)16(19(22)23)18(24-12)20-17(21)14-10-6-3-7-11-14/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)=86.1911 kcal/mol

Physical Properties
Molecular Weight: 337.399 g/mol	logS: -6.02905	SlogP: 4.67402	Reactive groups: 0

Topological Properties
Globularity: 0.0332616	Sterimol/B1: 2.43427	Sterimol/B2: 2.87912	Sterimol/B3: 3.81861
Sterimol/B4: 7.67253	Sterimol/L: 17.5206

Surface and Volume Properties
Accessible surface: 573.538	Positive charged surface: 290.974	Negative charged surface: 282.564	Volume: 310.25
Hydrophobic surface: 463.522	Hydrophilic surface: 110.016

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

MMs00752517
CHEMBRIDGE-ZINC03141005