MMsINC Database Search


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MMsINC code: MMs01258248

Type: Neutral
Formula: C₂₀H₁₈N₂O₅S

SMILES:

s1c2c(nc1CCC(OCC(=O)NC(=O)c1ccccc1OC)=O)cccc2

InChI:

InChI=1/C20H18N2O5S/c1-26-15-8-4-2-6-13(15)20(25)22-17(23)12-27-19(24)11-10-18-21-14-7-3-5-9-16(14)28-18/h2-9H,10-12H2,1H3,(H,22,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.2337 kcal/mol

Physical Properties
Molecular Weight: 398.439 g/mol	logS: -4.60509	SlogP: 2.73727	Reactive groups: 1

Topological Properties
Globularity: 0.0169385	Sterimol/B1: 2.51808	Sterimol/B2: 3.78712	Sterimol/B3: 4.11703
Sterimol/B4: 7.46858	Sterimol/L: 22.7782

Surface and Volume Properties
Accessible surface: 688.725	Positive charged surface: 416.71	Negative charged surface: 272.015	Volume: 357
Hydrophobic surface: 556.79	Hydrophilic surface: 131.935

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.