MMsINC Database Search


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MMsINC code: MMs02026181

Type: Neutral
Formula: C₁₉H₁₅NO₃S

SMILES:

s1c(cc(NC(=O)c2ccccc2)c1C(OC)=O)-c1ccccc1

InChI:

InChI=1/C19H15NO3S/c1-23-19(22)17-15(20-18(21)14-10-6-3-7-11-14)12-16(24-17)13-8-4-2-5-9-13/h2-12H,1H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.7917 kcal/mol

Physical Properties
Molecular Weight: 337.399 g/mol	logS: -5.93845	SlogP: 4.454	Reactive groups: 0

Topological Properties
Globularity: 0.00329545	Sterimol/B1: 2.34908	Sterimol/B2: 2.39871	Sterimol/B3: 2.42886
Sterimol/B4: 11.0552	Sterimol/L: 16.6761

Surface and Volume Properties
Accessible surface: 583.162	Positive charged surface: 317.782	Negative charged surface: 265.38	Volume: 312.25
Hydrophobic surface: 522.296	Hydrophilic surface: 60.866

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.