MMsINC Database Search


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

MMsINC code: MMs03865259

Type: Neutral
Formula: C₁₇H₁₈N₂O₄S

SMILES:

S(=O)(=O)(N\N=C(\CCC(O)=O)/c1ccccc1)c1ccc(cc1)C

InChI:

InChI=1/C17H18N2O4S/c1-13-7-9-15(10-8-13)24(22,23)19-18-16(11-12-17(20)21)14-5-3-2-4-6-14/h2-10,19H,11-12H2,1H3,(H,20,21)/b18-16-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.3285 kcal/mol

Physical Properties
Molecular Weight: 346.407 g/mol	logS: -4.04504	SlogP: 2.54242	Reactive groups: 0

Topological Properties
Globularity: 0.110918	Sterimol/B1: 2.94817	Sterimol/B2: 5.39088	Sterimol/B3: 5.9263
Sterimol/B4: 6.17493	Sterimol/L: 14.7963

Surface and Volume Properties
Accessible surface: 598.399	Positive charged surface: 320.864	Negative charged surface: 277.535	Volume: 312.375
Hydrophobic surface: 423.341	Hydrophilic surface: 175.058

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

MMs03865260
PUBCHEM-ZINC06814729