MMsINC Database Search


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MMsINC code: MMs00333586

Type: Neutral
Formula: C₁₆H₂₀N₂O₃S

SMILES:

S(=O)(=O)(Nc1cccnc1)c1cc(C(C)C)c(OC)cc1C

InChI:

InChI=1/C16H20N2O3S/c1-11(2)14-9-16(12(3)8-15(14)21-4)22(19,20)18-13-6-5-7-17-10-13/h5-11,18H,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.3307 kcal/mol

Physical Properties
Molecular Weight: 320.413 g/mol	logS: -3.19034	SlogP: 3.32282	Reactive groups: 0

Topological Properties
Globularity: 0.318181	Sterimol/B1: 2.0906	Sterimol/B2: 4.09832	Sterimol/B3: 5.42752
Sterimol/B4: 8.02457	Sterimol/L: 11.6184

Surface and Volume Properties
Accessible surface: 529.411	Positive charged surface: 363.871	Negative charged surface: 165.539	Volume: 301.875
Hydrophobic surface: 400.992	Hydrophilic surface: 128.419

Pharmacophoric Properties
Hydrogen bond donors: 1	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.