MMsINC Database Search


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

MMsINC code: MMs01347276

Type: Neutral
Formula: C₁₉H₁₉NO₅S

SMILES:

S(=O)(=O)(N1CCCC1)c1ccc(cc1)C(Oc1ccc(cc1)C(=O)C)=O

InChI:

InChI=1/C19H19NO5S/c1-14(21)15-4-8-17(9-5-15)25-19(22)16-6-10-18(11-7-16)26(23,24)20-12-2-3-13-20/h4-11H,2-3,12-13H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.4707 kcal/mol

Physical Properties
Molecular Weight: 373.429 g/mol	logS: -4.27715	SlogP: 2.8929	Reactive groups: 0

Topological Properties
Globularity: 0.0435476	Sterimol/B1: 3.03449	Sterimol/B2: 3.23962	Sterimol/B3: 4.12433
Sterimol/B4: 5.82503	Sterimol/L: 19.7329

Surface and Volume Properties
Accessible surface: 624.59	Positive charged surface: 362.501	Negative charged surface: 262.09	Volume: 335.5
Hydrophobic surface: 493.188	Hydrophilic surface: 131.402

Pharmacophoric Properties
Hydrogen bond donors: 0	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.