MMsINC Database Search


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

MMsINC code: MMs00735548

Type: Ionized
Formula: C₂₃H₂₁N₂OS+

SMILES:

S1c2c(N(c3c1cccc3)C(=O)C[NH+]1CCc3c(C1)cccc3)cccc2

InChI:

InChI=1/C23H20N2OS/c26-23(16-24-14-13-17-7-1-2-8-18(17)15-24)25-19-9-3-5-11-21(19)27-22-12-6-4-10-20(22)25/h1-12H,13-16H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.283 kcal/mol

Physical Properties
Molecular Weight: 373.5 g/mol	logS: -5.73416	SlogP: 3.72347	Reactive groups: 0

Topological Properties
Globularity: 0.0773235	Sterimol/B1: 3.70316	Sterimol/B2: 3.93031	Sterimol/B3: 4.99138
Sterimol/B4: 6.99895	Sterimol/L: 16.2199

Surface and Volume Properties
Accessible surface: 627.938	Positive charged surface: 367.094	Negative charged surface: 260.844	Volume: 365.75
Hydrophobic surface: 556.273	Hydrophilic surface: 71.665

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:

MMs00735547
CHEMBRIDGE-ZINC02885290