MMsINC Database Search


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MMsINC code: MMs00101288

Type: Neutral
Formula: C₁₆H₁₆N₂O₃S

SMILES:

S(=O)(=O)(CCc1[nH]c2c(n1)cccc2)c1ccc(OC)cc1

InChI:

InChI=1/C16H16N2O3S/c1-21-12-6-8-13(9-7-12)22(19,20)11-10-16-17-14-4-2-3-5-15(14)18-16/h2-9H,10-11H2,1H3,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.9283 kcal/mol

Physical Properties
Molecular Weight: 316.381 g/mol	logS: -3.65684	SlogP: 2.58787	Reactive groups: 0

Topological Properties
Globularity: 0.0763434	Sterimol/B1: 2.38469	Sterimol/B2: 2.72328	Sterimol/B3: 4.8256
Sterimol/B4: 6.5838	Sterimol/L: 17.5829

Surface and Volume Properties
Accessible surface: 561.891	Positive charged surface: 339.003	Negative charged surface: 222.889	Volume: 285.875
Hydrophobic surface: 453.476	Hydrophilic surface: 108.415

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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.