MMsINC Database Search


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

MMsINC code: MMs01890876

Type: Neutral
Formula: C₁₀H₁₅N₂O₂PS

SMILES:

S=P1(OCC(CO1)(C)C)Nc1ncccc1

InChI:

InChI=1/C10H15N2O2PS/c1-10(2)7-13-15(16,14-8-10)12-9-5-3-4-6-11-9/h3-6H,7-8H2,1-2H3,(H,11,12,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=0.587965 kcal/mol

Physical Properties
Molecular Weight: 258.282 g/mol	logS: -2.19308	SlogP: 2.791	Reactive groups: 0

Topological Properties
Globularity: 0.112578	Sterimol/B1: 2.76525	Sterimol/B2: 3.86899	Sterimol/B3: 4.3554
Sterimol/B4: 4.99221	Sterimol/L: 13.2187

Surface and Volume Properties
Accessible surface: 450.311	Positive charged surface: 283.599	Negative charged surface: 166.711	Volume: 230.5
Hydrophobic surface: 320.121	Hydrophilic surface: 130.19

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.