MMsINC Database Search


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MMsINC code: MMs01343766

Type: Neutral
Formula: C₁₆H₁₆N₂O₃S

SMILES:

S(=O)(=O)(CC)c1cc2nc(oc2cc1)Nc1ccccc1C

InChI:

InChI=1/C16H16N2O3S/c1-3-22(19,20)12-8-9-15-14(10-12)18-16(21-15)17-13-7-5-4-6-11(13)2/h4-10H,3H2,1-2H3,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.673 kcal/mol

Physical Properties
Molecular Weight: 316.381 g/mol	logS: -4.86532	SlogP: 3.67342	Reactive groups: 0

Topological Properties
Globularity: 0.0274701	Sterimol/B1: 2.50902	Sterimol/B2: 3.68031	Sterimol/B3: 4.32742
Sterimol/B4: 4.97905	Sterimol/L: 17.4408

Surface and Volume Properties
Accessible surface: 549.139	Positive charged surface: 305.595	Negative charged surface: 243.544	Volume: 286.5
Hydrophobic surface: 414.325	Hydrophilic surface: 134.814

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.