MMsINC Database Search


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

MMsINC code: MMs01990815

Type: Neutral
Formula: C₁₉H₂₀N₂O₅S

SMILES:

S(=O)(=O)(N1CCN(CC1)C(=O)c1cc(ccc1)C(O)=O)c1ccc(cc1)C

InChI:

InChI=1/C19H20N2O5S/c1-14-5-7-17(8-6-14)27(25,26)21-11-9-20(10-12-21)18(22)15-3-2-4-16(13-15)19(23)24/h2-8,13H,9-12H2,1H3,(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.5011 kcal/mol

Physical Properties
Molecular Weight: 388.444 g/mol	logS: -3.72508	SlogP: 1.83992	Reactive groups: 0

Topological Properties
Globularity: 0.106739	Sterimol/B1: 2.84174	Sterimol/B2: 3.47866	Sterimol/B3: 5.83737
Sterimol/B4: 6.58956	Sterimol/L: 17.584

Surface and Volume Properties
Accessible surface: 621.051	Positive charged surface: 358.436	Negative charged surface: 262.615	Volume: 344.75
Hydrophobic surface: 439.41	Hydrophilic surface: 181.641

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs01990816
IFLAB-ZINC02457753