MMsINC Database Search


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MMsINC code: MMs01374335

Type: Neutral
Formula: C₂₀H₁₈N₂O₆S

SMILES:

S(CC(=O)c1cc2NC(=O)COc2cc1)c1ccccc1C(OCC(=O)NC)=O

InChI:

InChI=1/C20H18N2O6S/c1-21-18(24)9-28-20(26)13-4-2-3-5-17(13)29-11-15(23)12-6-7-16-14(8-12)22-19(25)10-27-16/h2-8H,9-11H2,1H3,(H,21,24)(H,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=122.283 kcal/mol

Physical Properties
Molecular Weight: 414.438 g/mol	logS: -5.46114	SlogP: 1.8953	Reactive groups: 0

Topological Properties
Globularity: 0.00521066	Sterimol/B1: 2.54604	Sterimol/B2: 2.67067	Sterimol/B3: 2.94066
Sterimol/B4: 8.14483	Sterimol/L: 22.2948

Surface and Volume Properties
Accessible surface: 680.83	Positive charged surface: 434.381	Negative charged surface: 246.449	Volume: 362.75
Hydrophobic surface: 451.331	Hydrophilic surface: 229.499

Pharmacophoric Properties
Hydrogen bond donors: 2	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.