MMsINC Database Search


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

MMsINC code: MMs03512146

Type: Neutral
Formula: C₂₀H₁₈N₂O₄S

SMILES:

S=C(Nc1ccc(cc1)-c1oc(cc1)CO)NC(=O)COc1ccccc1

InChI:

InChI=1/C20H18N2O4S/c23-12-17-10-11-18(26-17)14-6-8-15(9-7-14)21-20(27)22-19(24)13-25-16-4-2-1-3-5-16/h1-11,23H,12-13H2,(H2,21,22,24,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=144.201 kcal/mol

Physical Properties
Molecular Weight: 382.44 g/mol	logS: -6.81295	SlogP: 3.5973	Reactive groups: 0

Topological Properties
Globularity: 0.0131711	Sterimol/B1: 3.09978	Sterimol/B2: 3.47395	Sterimol/B3: 3.81876
Sterimol/B4: 4.42094	Sterimol/L: 23.5211

Surface and Volume Properties
Accessible surface: 668.515	Positive charged surface: 387.061	Negative charged surface: 281.454	Volume: 349.75
Hydrophobic surface: 471.382	Hydrophilic surface: 197.133

Pharmacophoric Properties
Hydrogen bond donors: 3	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.