MMsINC Database Search


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MMsINC code: MMs01642065

Type: Neutral
Formula: C₁₄H₁₆N₂O₄S

SMILES:

S(=O)(=O)(Nc1ccc(OC)nc1)c1ccc(OCC)cc1

InChI:

InChI=1/C14H16N2O4S/c1-3-20-12-5-7-13(8-6-12)21(17,18)16-11-4-9-14(19-2)15-10-11/h4-10,16H,3H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.4414 kcal/mol

Physical Properties
Molecular Weight: 308.358 g/mol	logS: -2.52781	SlogP: 2.2897	Reactive groups: 0

Topological Properties
Globularity: 0.080442	Sterimol/B1: 2.94826	Sterimol/B2: 3.5169	Sterimol/B3: 3.67554
Sterimol/B4: 7.81427	Sterimol/L: 15.9351

Surface and Volume Properties
Accessible surface: 536.307	Positive charged surface: 364.884	Negative charged surface: 171.424	Volume: 276.25
Hydrophobic surface: 398.684	Hydrophilic surface: 137.623

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.