MMsINC Database Search


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

MMsINC code: MMs01442452

Type: Neutral
Formula: C₁₆H₂₂N₄O₃S

SMILES:

S(=O)(=O)(N(C)C)c1c(n(nc1C)CC(=O)Nc1ccc(cc1)C)C

InChI:

InChI=1/C16H22N4O3S/c1-11-6-8-14(9-7-11)17-15(21)10-20-13(3)16(12(2)18-20)24(22,23)19(4)5/h6-9H,10H2,1-5H3,(H,17,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.8178 kcal/mol

Physical Properties
Molecular Weight: 350.443 g/mol	logS: -2.72562	SlogP: 1.96376	Reactive groups: 0

Topological Properties
Globularity: 0.0603259	Sterimol/B1: 2.91979	Sterimol/B2: 4.43937	Sterimol/B3: 4.7676
Sterimol/B4: 5.46492	Sterimol/L: 18.1124

Surface and Volume Properties
Accessible surface: 603.054	Positive charged surface: 396.251	Negative charged surface: 206.803	Volume: 327.125
Hydrophobic surface: 500.318	Hydrophilic surface: 102.736

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.