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MMsINC code: MMs03319655

Type: Ionized
Formula: C₂₅H₂₆NOS+

SMILES:

S1c2c(cc(OCc3ccccc3)cc2)\C(\c2c1cccc2)=C\CC[NH+](C)C

InChI:

InChI=1/C25H25NOS/c1-26(2)16-8-12-21-22-11-6-7-13-24(22)28-25-15-14-20(17-23(21)25)27-18-19-9-4-3-5-10-19/h3-7,9-15,17H,8,16,18H2,1-2H3/p+1/b21-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.79 kcal/mol

Physical Properties
Molecular Weight: 388.555 g/mol	logS: -5.8195	SlogP: 4.78019	Reactive groups: 0

Topological Properties
Globularity: 0.0824866	Sterimol/B1: 3.11489	Sterimol/B2: 3.93747	Sterimol/B3: 5.75907
Sterimol/B4: 7.30685	Sterimol/L: 19.0665

Surface and Volume Properties
Accessible surface: 703.076	Positive charged surface: 461.131	Negative charged surface: 241.945	Volume: 405.875
Hydrophobic surface: 601.608	Hydrophilic surface: 101.468

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 1
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:

Parent related molecule:

MMs03319654
PUBCHEM-ZINC05599661