MMsINC Database Search


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

MMsINC code: MMs00415843

Type: Neutral
Formula: C₁₉H₂₀N₂O₄S

SMILES:

s1c2cc(n(c2cc1)C)C(OC(C(=O)NCc1ccc(OC)cc1)C)=O

InChI:

InChI=1/C19H20N2O4S/c1-12(18(22)20-11-13-4-6-14(24-3)7-5-13)25-19(23)16-10-17-15(21(16)2)8-9-26-17/h4-10,12H,11H2,1-3H3,(H,20,22)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.4801 kcal/mol

Physical Properties
Molecular Weight: 372.445 g/mol	logS: -4.04405	SlogP: 3.7357	Reactive groups: 0

Topological Properties
Globularity: 0.0454663	Sterimol/B1: 1.969	Sterimol/B2: 3.84614	Sterimol/B3: 4.42509
Sterimol/B4: 5.7855	Sterimol/L: 21.8731

Surface and Volume Properties
Accessible surface: 648.816	Positive charged surface: 392.444	Negative charged surface: 256.372	Volume: 348.625
Hydrophobic surface: 539.109	Hydrophilic surface: 109.707

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.