MMsINC Database Search


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MMsINC code: MMs01997971

Type: Neutral
Formula: C₁₆H₁₆N₂O₃S

SMILES:

S(=O)(=O)(n1c2c(nc1)cccc2)c1cc(C)c(OCC)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.1224 kcal/mol

Physical Properties
Molecular Weight: 316.381 g/mol	logS: -4.2836	SlogP: 2.98042	Reactive groups: 0

Topological Properties
Globularity: 0.108227	Sterimol/B1: 3.14246	Sterimol/B2: 3.27896	Sterimol/B3: 5.04591
Sterimol/B4: 6.59657	Sterimol/L: 14.4984

Surface and Volume Properties
Accessible surface: 536.61	Positive charged surface: 311.003	Negative charged surface: 225.607	Volume: 286.25
Hydrophobic surface: 426.749	Hydrophilic surface: 109.861

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.