MMsINC Database Search


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

MMsINC code: MMs01666593

Type: Neutral
Formula: C₁₈H₁₈N₂O₃S

SMILES:

S(CC(=O)c1cc(n(Cc2occc2)c1C)C)c1[n+]([O-])cccc1

InChI:

InChI=1/C18H18N2O3S/c1-13-10-16(14(2)19(13)11-15-6-5-9-23-15)17(21)12-24-18-7-3-4-8-20(18)22/h3-10H,11-12H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.9061 kcal/mol

Physical Properties
Molecular Weight: 342.419 g/mol	logS: -4.37542	SlogP: 3.62104	Reactive groups: 0

Topological Properties
Globularity: 0.0633149	Sterimol/B1: 2.22957	Sterimol/B2: 3.20974	Sterimol/B3: 4.91464
Sterimol/B4: 7.35913	Sterimol/L: 17.3252

Surface and Volume Properties
Accessible surface: 591.835	Positive charged surface: 291.114	Negative charged surface: 300.721	Volume: 323.375
Hydrophobic surface: 473.37	Hydrophilic surface: 118.465

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.