MMsINC Database Search


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MMsINC code: MMs02888980

Type: Neutral
Formula: C₁₇H₁₆N₂O₄S

SMILES:

S(=O)(=O)(Nc1cc2c(nc1)cccc2)c1cc(OC)ccc1OC

InChI:

InChI=1/C17H16N2O4S/c1-22-14-7-8-16(23-2)17(10-14)24(20,21)19-13-9-12-5-3-4-6-15(12)18-11-13/h3-11,19H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.0208 kcal/mol

Physical Properties
Molecular Weight: 344.391 g/mol	logS: -3.73602	SlogP: 3.0528	Reactive groups: 0

Topological Properties
Globularity: 0.280338	Sterimol/B1: 2.51927	Sterimol/B2: 3.85437	Sterimol/B3: 5.53232
Sterimol/B4: 9.12338	Sterimol/L: 13.0925

Surface and Volume Properties
Accessible surface: 558.671	Positive charged surface: 359.055	Negative charged surface: 194.773	Volume: 304.875
Hydrophobic surface: 450.118	Hydrophilic surface: 108.553

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.