MMsINC Database Search


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MMsINC code: MMs03888531

Type: Neutral
Formula: C₁₇H₁₄N₂O₂S

SMILES:

S(CC(=O)Nc1ccc(O)cc1)c1c2ncccc2ccc1

InChI:

InChI=1/C17H14N2O2S/c20-14-8-6-13(7-9-14)19-16(21)11-22-15-5-1-3-12-4-2-10-18-17(12)15/h1-10,20H,11H2,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.813 kcal/mol

Physical Properties
Molecular Weight: 310.377 g/mol	logS: -4.6293	SlogP: 3.6712	Reactive groups: 0

Topological Properties
Globularity: 0.00964559	Sterimol/B1: 2.40105	Sterimol/B2: 2.55809	Sterimol/B3: 2.9964
Sterimol/B4: 7.31746	Sterimol/L: 18.2838

Surface and Volume Properties
Accessible surface: 548.521	Positive charged surface: 322.329	Negative charged surface: 220.656	Volume: 285.875
Hydrophobic surface: 410.837	Hydrophilic surface: 137.684

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