MMsINC Database Search


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

MMsINC code: MMs03515625

Type: Neutral
Formula: C₁₄H₁₆N₂O₅S

SMILES:

S(=O)(=O)(NCCCC)c1cc2c(N(C(=O)C)C(=O)C2=O)cc1

InChI:

InChI=1/C14H16N2O5S/c1-3-4-7-15-22(20,21)10-5-6-12-11(8-10)13(18)14(19)16(12)9(2)17/h5-6,8,15H,3-4,7H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.7396 kcal/mol

Physical Properties
Molecular Weight: 324.357 g/mol	logS: -3.21158	SlogP: 0.8408	Reactive groups: 0

Topological Properties
Globularity: 0.0852168	Sterimol/B1: 2.51711	Sterimol/B2: 2.7429	Sterimol/B3: 5.21762
Sterimol/B4: 7.44161	Sterimol/L: 16.2414

Surface and Volume Properties
Accessible surface: 542.292	Positive charged surface: 304.849	Negative charged surface: 237.442	Volume: 279.25
Hydrophobic surface: 314.828	Hydrophilic surface: 227.464

Pharmacophoric Properties
Hydrogen bond donors: 1	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: no related molecules available.