MMsINC Database Search


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

MMsINC code: MMs00986905

Type: Neutral
Formula: C₁₆H₂₃N₃O₄S

SMILES:

S(=O)(=O)(N(CC(=O)NC(CC)C)C)c1cc2CCC(=O)Nc2cc1

InChI:

InChI=1/C16H23N3O4S/c1-4-11(2)17-16(21)10-19(3)24(22,23)13-6-7-14-12(9-13)5-8-15(20)18-14/h6-7,9,11H,4-5,8,10H2,1-3H3,(H,17,21)(H,18,20)/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.8279 kcal/mol

Physical Properties
Molecular Weight: 353.443 g/mol	logS: -2.59508	SlogP: 1.10647	Reactive groups: 0

Topological Properties
Globularity: 0.212652	Sterimol/B1: 3.09132	Sterimol/B2: 3.10125	Sterimol/B3: 5.50026
Sterimol/B4: 8.93424	Sterimol/L: 12.3265

Surface and Volume Properties
Accessible surface: 558.132	Positive charged surface: 365.334	Negative charged surface: 192.798	Volume: 326
Hydrophobic surface: 363.633	Hydrophilic surface: 194.499

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.