MMsINC Database Search


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MMsINC code: MMs01312936

Type: Neutral
Formula: C₂₀H₁₈N₂O₆S₂

SMILES:

s1cccc1S(=O)(=O)Nc1cc(O)c(cc1)C(OCC(=O)NCc1ccccc1)=O

InChI:

InChI=1/C20H18N2O6S2/c23-17-11-15(22-30(26,27)19-7-4-10-29-19)8-9-16(17)20(25)28-13-18(24)21-12-14-5-2-1-3-6-14/h1-11,22-23H,12-13H2,(H,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.636 kcal/mol

Physical Properties
Molecular Weight: 446.504 g/mol	logS: -4.97198	SlogP: 2.9941	Reactive groups: 0

Topological Properties
Globularity: 0.048452	Sterimol/B1: 3.89758	Sterimol/B2: 4.96358	Sterimol/B3: 4.99455
Sterimol/B4: 5.01596	Sterimol/L: 21.4019

Surface and Volume Properties
Accessible surface: 713.51	Positive charged surface: 380.631	Negative charged surface: 332.878	Volume: 378.75
Hydrophobic surface: 500.445	Hydrophilic surface: 213.065

Pharmacophoric Properties
Hydrogen bond donors: 3	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.