MMsINC Database Search


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

MMsINC code: MMs03452046

Type: Neutral
Formula: C₂₄H₁₉NO₄S

SMILES:

S(Cc1ccccc1)C=1C(OC(=CC=1O)c1ccc(OCc2cccnc2)cc1)=O

InChI:

InChI=1/C24H19NO4S/c26-21-13-22(29-24(27)23(21)30-16-17-5-2-1-3-6-17)19-8-10-20(11-9-19)28-15-18-7-4-12-25-14-18/h1-14,26H,15-16H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=141.714 kcal/mol

Physical Properties
Molecular Weight: 417.485 g/mol	logS: -6.3724	SlogP: 5.7941	Reactive groups: 0

Topological Properties
Globularity: 0.023394	Sterimol/B1: 2.84472	Sterimol/B2: 3.61484	Sterimol/B3: 3.77687
Sterimol/B4: 5.65827	Sterimol/L: 24.8323

Surface and Volume Properties
Accessible surface: 713.41	Positive charged surface: 418.315	Negative charged surface: 295.095	Volume: 387.375
Hydrophobic surface: 573.881	Hydrophilic surface: 139.529

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: 1	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.