MMsINC Database Search


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

MMsINC code: MMs03122937

Type: Neutral
Formula: C₁₅H₁₆N₂O₄S

SMILES:

S(=O)(=O)(N)c1ccc(cc1)CCNC(=O)\C=C/c1occc1

InChI:

InChI=1/C15H16N2O4S/c16-22(19,20)14-6-3-12(4-7-14)9-10-17-15(18)8-5-13-2-1-11-21-13/h1-8,11H,9-10H2,(H,17,18)(H2,16,19,20)/b8-5-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.3228 kcal/mol

Physical Properties
Molecular Weight: 320.369 g/mol	logS: -3.84438	SlogP: 1.29907	Reactive groups: 0

Topological Properties
Globularity: 0.047199	Sterimol/B1: 2.3651	Sterimol/B2: 3.35441	Sterimol/B3: 3.9927
Sterimol/B4: 6.71158	Sterimol/L: 17.6824

Surface and Volume Properties
Accessible surface: 568.141	Positive charged surface: 313.133	Negative charged surface: 255.008	Volume: 286.125
Hydrophobic surface: 397.536	Hydrophilic surface: 170.605

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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

MMs03122938
PUBCHEM-ZINC04465439