MMsINC Database Search


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MMsINC code: MMs01670532

Type: Neutral
Formula: C₁₆H₁₉NO₅S

SMILES:

S(=O)(=O)(NCc1cc(OC)ccc1)c1cc(OC)ccc1OC

InChI:

InChI=1/C16H19NO5S/c1-20-13-6-4-5-12(9-13)11-17-23(18,19)16-10-14(21-2)7-8-15(16)22-3/h4-10,17H,11H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.614 kcal/mol

Physical Properties
Molecular Weight: 337.396 g/mol	logS: -3.1419	SlogP: 2.4573	Reactive groups: 0

Topological Properties
Globularity: 0.0857329	Sterimol/B1: 3.90074	Sterimol/B2: 4.47428	Sterimol/B3: 4.76514
Sterimol/B4: 5.21156	Sterimol/L: 18.1541

Surface and Volume Properties
Accessible surface: 576.46	Positive charged surface: 390.898	Negative charged surface: 185.561	Volume: 305.75
Hydrophobic surface: 473.993	Hydrophilic surface: 102.467

Pharmacophoric Properties
Hydrogen bond donors: 1	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.