MMsINC Database Search


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

MMsINC code: MMs02773157

Type: Neutral
Formula: C₂₃H₂₅N₃O₄S

SMILES:

S(=O)(=O)(N(Cc1ccccc1)CC(=O)NCc1ccncc1)c1cc(C)c(OC)cc1

InChI:

InChI=1/C23H25N3O4S/c1-18-14-21(8-9-22(18)30-2)31(28,29)26(16-20-6-4-3-5-7-20)17-23(27)25-15-19-10-12-24-13-11-19/h3-14H,15-17H2,1-2H3,(H,25,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.5716 kcal/mol

Physical Properties
Molecular Weight: 439.536 g/mol	logS: -3.95952	SlogP: 3.43872	Reactive groups: 0

Topological Properties
Globularity: 0.109085	Sterimol/B1: 3.14693	Sterimol/B2: 4.91037	Sterimol/B3: 5.20804
Sterimol/B4: 10.3259	Sterimol/L: 16.3776

Surface and Volume Properties
Accessible surface: 709.288	Positive charged surface: 473.971	Negative charged surface: 235.317	Volume: 415.25
Hydrophobic surface: 602.769	Hydrophilic surface: 106.519

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.