MMsINC Database Search


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

MMsINC code: MMs01976550

Type: Neutral
Formula: C₁₈H₂₂N₂O₂S

SMILES:

S(=O)(=O)(NCc1ccccc1)c1ccc(N2CCCCC2)cc1

InChI:

InChI=1/C18H22N2O2S/c21-23(22,19-15-16-7-3-1-4-8-16)18-11-9-17(10-12-18)20-13-5-2-6-14-20/h1,3-4,7-12,19H,2,5-6,13-15H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.8605 kcal/mol

Physical Properties
Molecular Weight: 330.452 g/mol	logS: -3.67232	SlogP: 3.4218	Reactive groups: 0

Topological Properties
Globularity: 0.067828	Sterimol/B1: 2.52946	Sterimol/B2: 3.0377	Sterimol/B3: 4.26653
Sterimol/B4: 6.86045	Sterimol/L: 17.9549

Surface and Volume Properties
Accessible surface: 591.539	Positive charged surface: 360.943	Negative charged surface: 230.596	Volume: 318.375
Hydrophobic surface: 495.817	Hydrophilic surface: 95.722

Pharmacophoric Properties
Hydrogen bond donors: 1	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.