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MMsINC code: MMs02405211

Type: Ionized
Formula: C₂₅H₃₀NO₂S+

SMILES:

s1cccc1/C(=C\c1ccc(OC)cc1)/c1ccc(OCC[NH+](CC)CC)cc1

InChI:

InChI=1/C25H29NO2S/c1-4-26(5-2)16-17-28-23-14-10-21(11-15-23)24(25-7-6-18-29-25)19-20-8-12-22(27-3)13-9-20/h6-15,18-19H,4-5,16-17H2,1-3H3/p+1/b24-19+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.4563 kcal/mol

Physical Properties
Molecular Weight: 408.586 g/mol	logS: -5.845	SlogP: 4.46639	Reactive groups: 0

Topological Properties
Globularity: 0.0886426	Sterimol/B1: 2.37974	Sterimol/B2: 5.10976	Sterimol/B3: 6.03248
Sterimol/B4: 10.0134	Sterimol/L: 15.022

Surface and Volume Properties
Accessible surface: 748.765	Positive charged surface: 515.989	Negative charged surface: 232.776	Volume: 427.5
Hydrophobic surface: 682.518	Hydrophilic surface: 66.247

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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:

MMs02405210
NCID-ZINC04778001