MMsINC Database Search


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MMsINC code: MMs03373780

Type: Ionized
Formula: C₁₆H₂₁N₂O₅S-

SMILES:

S(=O)(CC(NC(=O)C)C(=O)[O-])CC(=O)N(C(C)C)c1ccccc1

InChI:

InChI=1/C16H22N2O5S/c1-11(2)18(13-7-5-4-6-8-13)15(20)10-24(23)9-14(16(21)22)17-12(3)19/h4-8,11,14H,9-10H2,1-3H3,(H,17,19)(H,21,22)/p-1/t14-,24-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.9078 kcal/mol

Physical Properties
Molecular Weight: 353.419 g/mol	logS: -2.83227	SlogP: -0.5687	Reactive groups: 0

Topological Properties
Globularity: 0.0988744	Sterimol/B1: 2.57662	Sterimol/B2: 4.13175	Sterimol/B3: 4.91252
Sterimol/B4: 7.71447	Sterimol/L: 16.6028

Surface and Volume Properties
Accessible surface: 608.315	Positive charged surface: 332.313	Negative charged surface: 276.002	Volume: 327.375
Hydrophobic surface: 393.477	Hydrophilic surface: 214.838

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 2	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:

Parent related molecule:

MMs03373779
PUBCHEM-ZINC05760328