MMsINC Database Search


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

MMsINC code: MMs00892985

Type: Neutral
Formula: C₁₆H₂₂N₂O₅S

SMILES:

S(=O)(=O)(NC(CC(C)C)C(O)=O)c1cc2CCN(c2cc1)C(=O)C

InChI:

InChI=1/C16H22N2O5S/c1-10(2)8-14(16(20)21)17-24(22,23)13-4-5-15-12(9-13)6-7-18(15)11(3)19/h4-5,9-10,14,17H,6-8H2,1-3H3,(H,20,21)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.402 kcal/mol

Physical Properties
Molecular Weight: 354.427 g/mol	logS: -3.06545	SlogP: 1.37317	Reactive groups: 0

Topological Properties
Globularity: 0.183164	Sterimol/B1: 3.06734	Sterimol/B2: 3.81321	Sterimol/B3: 5.77975
Sterimol/B4: 6.44614	Sterimol/L: 14.7046

Surface and Volume Properties
Accessible surface: 554.44	Positive charged surface: 341.031	Negative charged surface: 213.409	Volume: 318.25
Hydrophobic surface: 333.005	Hydrophilic surface: 221.435

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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

MMs00892986
CHEMDIV-ZINC02928300