MMsINC Database Search


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MMsINC code: MMs01332253

Type: Neutral
Formula: C₂₃H₂₁NO₅S

SMILES:

S(=O)(=O)(N1CCOCC1)c1cc(ccc1)C(Oc1ccc(cc1)-c1ccccc1)=O

InChI:

InChI=1/C23H21NO5S/c25-23(29-21-11-9-19(10-12-21)18-5-2-1-3-6-18)20-7-4-8-22(17-20)30(26,27)24-13-15-28-16-14-24/h1-12,17H,13-16H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=119.887 kcal/mol

Physical Properties
Molecular Weight: 423.489 g/mol	logS: -6.13036	SlogP: 3.5937	Reactive groups: 0

Topological Properties
Globularity: 0.0296262	Sterimol/B1: 3.29164	Sterimol/B2: 3.86454	Sterimol/B3: 4.12209
Sterimol/B4: 7.11903	Sterimol/L: 21.0622

Surface and Volume Properties
Accessible surface: 693.978	Positive charged surface: 392.197	Negative charged surface: 289.483	Volume: 386.25
Hydrophobic surface: 596.635	Hydrophilic surface: 97.343

Pharmacophoric Properties
Hydrogen bond donors: 0	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.