MMsINC Database Search


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

MMsINC code: MMs01024645

Type: Neutral
Formula: C₂₃H₂₂N₂O₃S

SMILES:

s1cccc1CNCc1c2c(n(Cc3ccc(OC)cc3)c1C(O)=O)cccc2

InChI:

InChI=1/C23H22N2O3S/c1-28-17-10-8-16(9-11-17)15-25-21-7-3-2-6-19(21)20(22(25)23(26)27)14-24-13-18-5-4-12-29-18/h2-12,24H,13-15H2,1H3,(H,26,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.3774 kcal/mol

Physical Properties
Molecular Weight: 406.506 g/mol	logS: -4.82446	SlogP: 5.5469	Reactive groups: 0

Topological Properties
Globularity: 0.068173	Sterimol/B1: 2.4838	Sterimol/B2: 4.50788	Sterimol/B3: 5.33735
Sterimol/B4: 6.95677	Sterimol/L: 19.9969

Surface and Volume Properties
Accessible surface: 678.709	Positive charged surface: 399.663	Negative charged surface: 274.279	Volume: 387.125
Hydrophobic surface: 567.335	Hydrophilic surface: 111.374

Pharmacophoric Properties
Hydrogen bond donors: 3	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.