MMsINC Database Search


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

MMsINC code: MMs03394235

Type: Neutral
Formula: C₂₀H₁₈N₂O₄S

SMILES:

S1\C(=C\c2ccc(cc2)C(OC)=O)\C(=O)N=C1Nc1ccc(OCC)cc1

InChI:

InChI=1/C20H18N2O4S/c1-3-26-16-10-8-15(9-11-16)21-20-22-18(23)17(27-20)12-13-4-6-14(7-5-13)19(24)25-2/h4-12H,3H2,1-2H3,(H,21,22,23)/b17-12-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=120.665 kcal/mol

Physical Properties
Molecular Weight: 382.44 g/mol	logS: -5.76861	SlogP: 3.9543	Reactive groups: 0

Topological Properties
Globularity: 0.00616683	Sterimol/B1: 2.52205	Sterimol/B2: 2.71344	Sterimol/B3: 4.54535
Sterimol/B4: 5.12521	Sterimol/L: 22.0837

Surface and Volume Properties
Accessible surface: 670.091	Positive charged surface: 409.316	Negative charged surface: 260.775	Volume: 350.625
Hydrophobic surface: 485.856	Hydrophilic surface: 184.235

Pharmacophoric Properties
Hydrogen bond donors: 1	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.