MMsINC Database Search


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

MMsINC code: MMs02625222

Type: Neutral
Formula: C₁₇H₁₆NO₂PS

SMILES:

S=P(Oc1c2ncccc2ccc1)(OCC)c1ccccc1

InChI:

InChI=1/C17H16NO2PS/c1-2-19-21(22,15-10-4-3-5-11-15)20-16-12-6-8-14-9-7-13-18-17(14)16/h3-13H,2H2,1H3/t21-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.374 kcal/mol

Physical Properties
Molecular Weight: 329.36 g/mol	logS: -5.30635	SlogP: 4.2851	Reactive groups: 0

Topological Properties
Globularity: 0.159007	Sterimol/B1: 2.5561	Sterimol/B2: 4.06747	Sterimol/B3: 5.54391
Sterimol/B4: 7.06668	Sterimol/L: 14.3152

Surface and Volume Properties
Accessible surface: 531.856	Positive charged surface: 301.573	Negative charged surface: 225.286	Volume: 304.125
Hydrophobic surface: 441.688	Hydrophilic surface: 90.168

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.