MMsINC Database Search


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

MMsINC code: MMs03032819

Type: Neutral
Formula: C₁₄H₂₀N₂O₅S

SMILES:

S(=O)(=O)(NC(Cc1ccccc1)C(OC)=O)CCNC(=O)C

InChI:

InChI=1/C14H20N2O5S/c1-11(17)15-8-9-22(19,20)16-13(14(18)21-2)10-12-6-4-3-5-7-12/h3-7,13,16H,8-10H2,1-2H3,(H,15,17)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=25.2606 kcal/mol

Physical Properties
Molecular Weight: 328.389 g/mol	logS: -1.81647	SlogP: -0.17383	Reactive groups: 0

Topological Properties
Globularity: 0.0846361	Sterimol/B1: 3.55421	Sterimol/B2: 3.67423	Sterimol/B3: 4.32998
Sterimol/B4: 7.32208	Sterimol/L: 16.1318

Surface and Volume Properties
Accessible surface: 574.329	Positive charged surface: 363.586	Negative charged surface: 210.743	Volume: 297.625
Hydrophobic surface: 430.193	Hydrophilic surface: 144.136

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	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:

Ions/Tautomers related molecules: no related molecules available.