MMsINC Database Search


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MMsINC code: MMs01374219

Type: Neutral
Formula: C₁₆H₁₆N₂O₃S

SMILES:

S(=O)(=O)(N(C)C)c1cc(ccc1)COc1ccc(cc1)C#N

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.0882 kcal/mol

Physical Properties
Molecular Weight: 316.381 g/mol	logS: -3.46765	SlogP: 2.65398	Reactive groups: 0

Topological Properties
Globularity: 0.064316	Sterimol/B1: 2.16061	Sterimol/B2: 3.11391	Sterimol/B3: 4.13109
Sterimol/B4: 7.66883	Sterimol/L: 18.3067

Surface and Volume Properties
Accessible surface: 564.971	Positive charged surface: 331.54	Negative charged surface: 233.431	Volume: 293.5
Hydrophobic surface: 422.209	Hydrophilic surface: 142.762

Pharmacophoric Properties
Hydrogen bond donors: 0	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.