MMsINC Database Search


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

MMsINC code: MMs01581010

Type: Neutral
Formula: C₂₀H₁₉N₃O₄S

SMILES:

S(=O)(=O)(Nc1ccc(cc1)C)c1ccc(cc1)C(=O)Nc1ccc(OC)nc1

InChI:

InChI=1/C20H19N3O4S/c1-14-3-7-16(8-4-14)23-28(25,26)18-10-5-15(6-11-18)20(24)22-17-9-12-19(27-2)21-13-17/h3-13,23H,1-2H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.6562 kcal/mol

Physical Properties
Molecular Weight: 397.455 g/mol	logS: -4.59413	SlogP: 3.45172	Reactive groups: 0

Topological Properties
Globularity: 0.0728328	Sterimol/B1: 2.07882	Sterimol/B2: 3.73637	Sterimol/B3: 4.28984
Sterimol/B4: 9.5591	Sterimol/L: 18.6878

Surface and Volume Properties
Accessible surface: 662.952	Positive charged surface: 410.685	Negative charged surface: 252.268	Volume: 357.875
Hydrophobic surface: 519.135	Hydrophilic surface: 143.817

Pharmacophoric Properties
Hydrogen bond donors: 2	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.