MMsINC Database Search


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

MMsINC code: MMs02373871

Type: Neutral
Formula: C₁₄H₂₂NOPS

SMILES:

S=P1(OC(CCN1C(C)C)C)Cc1ccccc1

InChI:

InChI=1/C14H22NOPS/c1-12(2)15-10-9-13(3)16-17(15,18)11-14-7-5-4-6-8-14/h4-8,12-13H,9-11H2,1-3H3/t13-,17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.4577 kcal/mol

Physical Properties
Molecular Weight: 283.376 g/mol	logS: -3.48311	SlogP: 4.2817	Reactive groups: 0

Topological Properties
Globularity: 0.136975	Sterimol/B1: 2.18995	Sterimol/B2: 3.83587	Sterimol/B3: 4.05023
Sterimol/B4: 8.41867	Sterimol/L: 13.0818

Surface and Volume Properties
Accessible surface: 502.774	Positive charged surface: 325.025	Negative charged surface: 177.749	Volume: 280
Hydrophobic surface: 408.412	Hydrophilic surface: 94.362

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

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.