MMsINC Database Search


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

MMsINC code: MMs00573163

Type: Neutral
Formula: C₂₃H₁₈NS+

SMILES:

S1c2c3[n+](cccc3ccc2)C(C1c1ccccc1)c1ccccc1

InChI:

InChI=1/C23H18NS/c1-3-9-18(10-4-1)22-23(19-11-5-2-6-12-19)25-20-15-7-13-17-14-8-16-24(22)21(17)20/h1-16,22-23H/q+1/t22-,23-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=131.579 kcal/mol

Physical Properties
Molecular Weight: 340.47 g/mol	logS: -6.54908	SlogP: 5.7547	Reactive groups: 0

Topological Properties
Globularity: 0.12265	Sterimol/B1: 2.31305	Sterimol/B2: 3.51898	Sterimol/B3: 3.95427
Sterimol/B4: 8.39342	Sterimol/L: 14.2971

Surface and Volume Properties
Accessible surface: 554.326	Positive charged surface: 311.073	Negative charged surface: 238.051	Volume: 336.25
Hydrophobic surface: 514.143	Hydrophilic surface: 40.183

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 1
Chiral centers: 2

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 0

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.