MMsINC Database Search


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

MMsINC code: MMs03757773

Type: Neutral
Formula: C₁₉H₂₀N₂O₄S

SMILES:

S1(=O)(=O)N(c2c(cc(cc2)C2OCC(=O)N(C2)Cc2ccccc2)C1)C

InChI:

InChI=1/C19H20N2O4S/c1-20-17-8-7-15(9-16(17)13-26(20,23)24)18-11-21(19(22)12-25-18)10-14-5-3-2-4-6-14/h2-9,18H,10-13H2,1H3/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.912 kcal/mol

Physical Properties
Molecular Weight: 372.445 g/mol	logS: -3.52036	SlogP: 2.6946	Reactive groups: 0

Topological Properties
Globularity: 0.0938901	Sterimol/B1: 3.09501	Sterimol/B2: 3.11003	Sterimol/B3: 5.09047
Sterimol/B4: 7.17498	Sterimol/L: 17.0362

Surface and Volume Properties
Accessible surface: 608.383	Positive charged surface: 385.277	Negative charged surface: 223.106	Volume: 338.125
Hydrophobic surface: 490.012	Hydrophilic surface: 118.371

Pharmacophoric Properties
Hydrogen bond donors: 0	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.