MMsINC Database Search


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

MMsINC code: MMs01249417

Type: Neutral
Formula: C₁₉H₂₀ClN₂OS+

SMILES:

Clc1ccc(cc1)C1(O)[N+](=C2SCCCN2C1)Cc1ccccc1

InChI:

InChI=1/C19H20ClN2OS/c20-17-9-7-16(8-10-17)19(23)14-21-11-4-12-24-18(21)22(19)13-15-5-2-1-3-6-15/h1-3,5-10,23H,4,11-14H2/q+1/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.313 kcal/mol

Physical Properties
Molecular Weight: 359.901 g/mol	logS: -5.29231	SlogP: 4.0842	Reactive groups: 0

Topological Properties
Globularity: 0.267535	Sterimol/B1: 2.88373	Sterimol/B2: 4.50881	Sterimol/B3: 4.74893
Sterimol/B4: 7.89132	Sterimol/L: 12.7824

Surface and Volume Properties
Accessible surface: 536.348	Positive charged surface: 324.25	Negative charged surface: 212.097	Volume: 332.125
Hydrophobic surface: 455.829	Hydrophilic surface: 80.519

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

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.