MMsINC Database Search


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

MMsINC code: MMs02748886

Type: Neutral
Formula: C₁₄H₁₉NO₅S

SMILES:

S(=O)(=O)(NC1CCCC1)c1ccc(OCC(OC)=O)cc1

InChI:

InChI=1/C14H19NO5S/c1-19-14(16)10-20-12-6-8-13(9-7-12)21(17,18)15-11-4-2-3-5-11/h6-9,11,15H,2-5,10H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.2915 kcal/mol

Physical Properties
Molecular Weight: 313.374 g/mol	logS: -2.63733	SlogP: 1.4593	Reactive groups: 1

Topological Properties
Globularity: 0.0616841	Sterimol/B1: 3.05369	Sterimol/B2: 3.46617	Sterimol/B3: 3.87523
Sterimol/B4: 6.66901	Sterimol/L: 17.1938

Surface and Volume Properties
Accessible surface: 560.097	Positive charged surface: 371.217	Negative charged surface: 188.88	Volume: 281.75
Hydrophobic surface: 429.955	Hydrophilic surface: 130.142

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