MMsINC Database Search


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

MMsINC code: MMs03373774

Type: Neutral
Formula: C₁₇H₂₄N₂O₄S

SMILES:

S(CCC(NC(=O)C)C(O)=O)CC(=O)N(C(C)C)c1ccccc1

InChI:

InChI=1/C17H24N2O4S/c1-12(2)19(14-7-5-4-6-8-14)16(21)11-24-10-9-15(17(22)23)18-13(3)20/h4-8,12,15H,9-11H2,1-3H3,(H,18,20)(H,22,23)/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=134.934 kcal/mol

Physical Properties
Molecular Weight: 352.455 g/mol	logS: -3.50482	SlogP: 2.1406	Reactive groups: 0

Topological Properties
Globularity: 0.0417913	Sterimol/B1: 2.53885	Sterimol/B2: 2.76148	Sterimol/B3: 4.70425
Sterimol/B4: 7.1596	Sterimol/L: 17.8141

Surface and Volume Properties
Accessible surface: 632.047	Positive charged surface: 375.876	Negative charged surface: 256.172	Volume: 334.75
Hydrophobic surface: 408.294	Hydrophilic surface: 223.753

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs03373775
PUBCHEM-ZINC05760321