MMsINC Database Search


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

MMsINC code: MMs02932172

Type: Neutral
Formula: C₁₆H₁₇NO₄S

SMILES:

S(=O)(=O)(N(CC(O)=O)c1ccc(cc1)CC)c1ccccc1

InChI:

InChI=1/C16H17NO4S/c1-2-13-8-10-14(11-9-13)17(12-16(18)19)22(20,21)15-6-4-3-5-7-15/h3-11H,2,12H2,1H3,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.8409 kcal/mol

Physical Properties
Molecular Weight: 319.381 g/mol	logS: -4.10728	SlogP: 2.52887	Reactive groups: 0

Topological Properties
Globularity: 0.110706	Sterimol/B1: 2.86705	Sterimol/B2: 4.68476	Sterimol/B3: 4.72227
Sterimol/B4: 7.31116	Sterimol/L: 15.1093

Surface and Volume Properties
Accessible surface: 539.68	Positive charged surface: 307.527	Negative charged surface: 232.153	Volume: 290.25
Hydrophobic surface: 378.375	Hydrophilic surface: 161.305

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs02932173
PUBCHEM-ZINC02816967