MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs01589700

Type: Neutral
Formula: C₁₇H₂₂N₂O₂S

SMILES:

S(=O)(=O)(NCc1cccnc1)c1cc(ccc1C)C(C)(C)C

InChI:

InChI=1/C17H22N2O2S/c1-13-7-8-15(17(2,3)4)10-16(13)22(20,21)19-12-14-6-5-9-18-11-14/h5-11,19H,12H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.1535 kcal/mol

Physical Properties
Molecular Weight: 318.441 g/mol	logS: -3.91267	SlogP: 3.43242	Reactive groups: 0

Topological Properties
Globularity: 0.12543	Sterimol/B1: 2.47706	Sterimol/B2: 4.23892	Sterimol/B3: 4.34938
Sterimol/B4: 7.30009	Sterimol/L: 15.9603

Surface and Volume Properties
Accessible surface: 562.151	Positive charged surface: 347.693	Negative charged surface: 214.458	Volume: 309.375
Hydrophobic surface: 418.087	Hydrophilic surface: 144.064

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.