MMsINC Database Search


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MMsINC code: MMs01982432

Type: Neutral
Formula: C₂₀H₁₇NO₅S

SMILES:

S(=O)(=O)(Nc1cc(O)c(cc1)C(Oc1ccccc1)=O)c1ccc(cc1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.2595 kcal/mol

Physical Properties
Molecular Weight: 383.424 g/mol	logS: -5.27275	SlogP: 3.72062	Reactive groups: 0

Topological Properties
Globularity: 0.0732319	Sterimol/B1: 2.09864	Sterimol/B2: 4.30978	Sterimol/B3: 4.31118
Sterimol/B4: 8.29128	Sterimol/L: 17.3388

Surface and Volume Properties
Accessible surface: 633.657	Positive charged surface: 344.561	Negative charged surface: 289.096	Volume: 340.625
Hydrophobic surface: 484.773	Hydrophilic surface: 148.884

Pharmacophoric Properties
Hydrogen bond donors: 2	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.