MMsINC Database Search


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MMsINC code: MMs02139139

Type: Neutral
Formula: C₁₆H₂₀N₂O₂S

SMILES:

S(=O)(=O)(Nc1cccnc1)c1c(C)c(C)c(C)c(C)c1C

InChI:

InChI=1/C16H20N2O2S/c1-10-11(2)13(4)16(14(5)12(10)3)21(19,20)18-15-7-6-8-17-9-15/h6-9,18H,1-5H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=119.7 kcal/mol

Physical Properties
Molecular Weight: 304.414 g/mol	logS: -3.53128	SlogP: 3.4245	Reactive groups: 0

Topological Properties
Globularity: 0.173101	Sterimol/B1: 2.82907	Sterimol/B2: 3.52678	Sterimol/B3: 5.03392
Sterimol/B4: 6.15544	Sterimol/L: 13.3768

Surface and Volume Properties
Accessible surface: 497.025	Positive charged surface: 301.599	Negative charged surface: 195.426	Volume: 286.5
Hydrophobic surface: 416.641	Hydrophilic surface: 80.384

Pharmacophoric Properties
Hydrogen bond donors: 1	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.