MMsINC Database Search


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MMsINC code: MMs01367501

Type: Neutral
Formula: C₂₀H₂₀N₂O₄S

SMILES:

s1c2c(nc1CCC(OCC(=O)Nc1cc(ccc1OC)C)=O)cccc2

InChI:

InChI=1/C20H20N2O4S/c1-13-7-8-16(25-2)15(11-13)21-18(23)12-26-20(24)10-9-19-22-14-5-3-4-6-17(14)27-19/h3-8,11H,9-10,12H2,1-2H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.623 kcal/mol

Physical Properties
Molecular Weight: 384.456 g/mol	logS: -4.74766	SlogP: 3.72779	Reactive groups: 1

Topological Properties
Globularity: 0.0265528	Sterimol/B1: 1.969	Sterimol/B2: 3.78305	Sterimol/B3: 4.21666
Sterimol/B4: 8.63424	Sterimol/L: 21.1429

Surface and Volume Properties
Accessible surface: 687.742	Positive charged surface: 441.228	Negative charged surface: 246.514	Volume: 357
Hydrophobic surface: 581.791	Hydrophilic surface: 105.951

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

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Ions/Tautomers related molecules: no related molecules available.