MMsINC Database Search


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

MMsINC code: MMs00667012

Type: Neutral
Formula: C₂₁H₂₀N₂O₂S

SMILES:

S=C(Nc1ccc(Oc2ccccc2)cc1)NCc1cc(OC)ccc1

InChI:

InChI=1/C21H20N2O2S/c1-24-20-9-5-6-16(14-20)15-22-21(26)23-17-10-12-19(13-11-17)25-18-7-3-2-4-8-18/h2-14H,15H2,1H3,(H2,22,23,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=122.563 kcal/mol

Physical Properties
Molecular Weight: 364.469 g/mol	logS: -6.24582	SlogP: 5.2405	Reactive groups: 0

Topological Properties
Globularity: 0.0349194	Sterimol/B1: 2.57126	Sterimol/B2: 3.13474	Sterimol/B3: 5.23517
Sterimol/B4: 5.73004	Sterimol/L: 21.835

Surface and Volume Properties
Accessible surface: 665.373	Positive charged surface: 407.388	Negative charged surface: 257.985	Volume: 352.875
Hydrophobic surface: 560.597	Hydrophilic surface: 104.776

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.