MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs02559222

Type: Neutral
Formula: C₂₀H₁₉NO₄S

SMILES:

S(=O)(=O)(Nc1cc(OC)ccc1)c1ccc(Oc2ccccc2C)cc1

InChI:

InChI=1/C20H19NO4S/c1-15-6-3-4-9-20(15)25-17-10-12-19(13-11-17)26(22,23)21-16-7-5-8-18(14-16)24-2/h3-14,21H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.8546 kcal/mol

Physical Properties
Molecular Weight: 369.441 g/mol	logS: -5.04028	SlogP: 4.59672	Reactive groups: 0

Topological Properties
Globularity: 0.0823077	Sterimol/B1: 2.70306	Sterimol/B2: 3.28142	Sterimol/B3: 4.93172
Sterimol/B4: 8.65664	Sterimol/L: 16.7389

Surface and Volume Properties
Accessible surface: 624.179	Positive charged surface: 373.57	Negative charged surface: 250.609	Volume: 342.625
Hydrophobic surface: 534.174	Hydrophilic surface: 90.005

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.