MMsINC Database Search


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MMsINC code: MMs01004407

Type: Neutral
Formula: C₁₆H₁₆N₂O₃S

SMILES:

S(=O)(=O)(Nc1ccccc1CC)c1cc2CC(=O)Nc2cc1

InChI:

InChI=1/C16H16N2O3S/c1-2-11-5-3-4-6-15(11)18-22(20,21)13-7-8-14-12(9-13)10-16(19)17-14/h3-9,18H,2,10H2,1H3,(H,17,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.3439 kcal/mol

Physical Properties
Molecular Weight: 316.381 g/mol	logS: -4.10837	SlogP: 2.54434	Reactive groups: 0

Topological Properties
Globularity: 0.303845	Sterimol/B1: 2.2941	Sterimol/B2: 2.71908	Sterimol/B3: 6.83508
Sterimol/B4: 6.8851	Sterimol/L: 12.4435

Surface and Volume Properties
Accessible surface: 504.98	Positive charged surface: 289.32	Negative charged surface: 215.66	Volume: 285.125
Hydrophobic surface: 326.9	Hydrophilic surface: 178.08

Pharmacophoric Properties
Hydrogen bond donors: 2	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.