MMsINC Database Search


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

MMsINC code: MMs00862248

Type: Neutral
Formula: C₂₂H₃₂N₂O₂S

SMILES:

S(=O)(=O)(NCCc1ccncc1)c1c(cc(cc1C(C)C)C(C)C)C(C)C

InChI:

InChI=1/C22H32N2O2S/c1-15(2)19-13-20(16(3)4)22(21(14-19)17(5)6)27(25,26)24-12-9-18-7-10-23-11-8-18/h7-8,10-11,13-17,24H,9,12H2,1-6H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.52 kcal/mol

Physical Properties
Molecular Weight: 388.576 g/mol	logS: -5.68027	SlogP: 4.97277	Reactive groups: 0

Topological Properties
Globularity: 0.285326	Sterimol/B1: 2.54193	Sterimol/B2: 4.49831	Sterimol/B3: 5.96648
Sterimol/B4: 8.32998	Sterimol/L: 15.2665

Surface and Volume Properties
Accessible surface: 665.451	Positive charged surface: 463.991	Negative charged surface: 201.46	Volume: 396.375
Hydrophobic surface: 485.443	Hydrophilic surface: 180.008

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.