MMsINC Database Search


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MMsINC code: MMs00065166

Type: Neutral
Formula: C₁₇H₁₄N₂O₄S

SMILES:

S(CC(=O)Nc1ccc(cc1)C(OC)=O)c1oc2c(n1)cccc2

InChI:

InChI=1/C17H14N2O4S/c1-22-16(21)11-6-8-12(9-7-11)18-15(20)10-24-17-19-13-4-2-3-5-14(13)23-17/h2-9H,10H2,1H3,(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.8834 kcal/mol

Physical Properties
Molecular Weight: 342.375 g/mol	logS: -6.01619	SlogP: 3.3452	Reactive groups: 0

Topological Properties
Globularity: 0.00738529	Sterimol/B1: 2.52181	Sterimol/B2: 2.83535	Sterimol/B3: 3.66516
Sterimol/B4: 3.89489	Sterimol/L: 21.7949

Surface and Volume Properties
Accessible surface: 609.904	Positive charged surface: 360.737	Negative charged surface: 249.167	Volume: 303.5
Hydrophobic surface: 440.26	Hydrophilic surface: 169.644

Pharmacophoric Properties
Hydrogen bond donors: 1	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.