MMsINC Database Search


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MMsINC code: MMs02099490

Type: Neutral
Formula: C₂₀H₁₇NO₅S

SMILES:

S(=O)(=O)(Nc1ccc(Oc2ccccc2C(OC)=O)cc1)c1ccccc1

InChI:

InChI=1/C20H17NO5S/c1-25-20(22)18-9-5-6-10-19(18)26-16-13-11-15(12-14-16)21-27(23,24)17-7-3-2-4-8-17/h2-14,21H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.5381 kcal/mol

Physical Properties
Molecular Weight: 383.424 g/mol	logS: -5.21116	SlogP: 4.0663	Reactive groups: 0

Topological Properties
Globularity: 0.062264	Sterimol/B1: 1.969	Sterimol/B2: 3.77723	Sterimol/B3: 4.07331
Sterimol/B4: 8.70093	Sterimol/L: 16.2656

Surface and Volume Properties
Accessible surface: 623.175	Positive charged surface: 367.26	Negative charged surface: 255.915	Volume: 344.125
Hydrophobic surface: 506.931	Hydrophilic surface: 116.244

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.