MMsINC Database Search


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MMsINC code: MMs01413582

Type: Neutral
Formula: C₁₇H₁₄N₂O₄S

SMILES:

s1c2cc(ccc2nc1)C(OCC(=O)Nc1ccc(OC)cc1)=O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.8716 kcal/mol

Physical Properties
Molecular Weight: 342.375 g/mol	logS: -4.49853	SlogP: 3.1004	Reactive groups: 0

Topological Properties
Globularity: 0.01059	Sterimol/B1: 2.53696	Sterimol/B2: 3.27418	Sterimol/B3: 3.27606
Sterimol/B4: 5.22127	Sterimol/L: 21.1898

Surface and Volume Properties
Accessible surface: 595.189	Positive charged surface: 362.528	Negative charged surface: 232.661	Volume: 302.875
Hydrophobic surface: 442.879	Hydrophilic surface: 152.31

Pharmacophoric Properties
Hydrogen bond donors: 1	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: no related molecules available.