MMsINC Database Search


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

MMsINC code: MMs01307801

Type: Neutral
Formula: C₁₄H₂₂N₂OS

SMILES:

s1cccc1CC(NC(=O)NC1CCCCC1)C

InChI:

InChI=1/C14H22N2OS/c1-11(10-13-8-5-9-18-13)15-14(17)16-12-6-3-2-4-7-12/h5,8-9,11-12H,2-4,6-7,10H2,1H3,(H2,15,16,17)/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-2.16821 kcal/mol

Physical Properties
Molecular Weight: 266.409 g/mol	logS: -3.03872	SlogP: 3.31097	Reactive groups: 1

Topological Properties
Globularity: 0.0877684	Sterimol/B1: 1.969	Sterimol/B2: 2.9824	Sterimol/B3: 4.40496
Sterimol/B4: 8.45669	Sterimol/L: 13.6939

Surface and Volume Properties
Accessible surface: 521.796	Positive charged surface: 354.653	Negative charged surface: 167.143	Volume: 271.375
Hydrophobic surface: 457.698	Hydrophilic surface: 64.098

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