MMsINC Database Search


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

MMsINC code: MMs01292232

Type: Neutral
Formula: C₁₂H₁₆NO₃PS

SMILES:

s1c2cc(P(OCC)(OCC)=O)ccc2nc1C

InChI:

InChI=1/C12H16NO3PS/c1-4-15-17(14,16-5-2)10-6-7-11-12(8-10)18-9(3)13-11/h6-8H,4-5H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.8206 kcal/mol

Physical Properties
Molecular Weight: 285.304 g/mol	logS: -2.76706	SlogP: 2.42592	Reactive groups: 0

Topological Properties
Globularity: 0.0407941	Sterimol/B1: 2.33873	Sterimol/B2: 3.00306	Sterimol/B3: 4.24035
Sterimol/B4: 8.03104	Sterimol/L: 15.2872

Surface and Volume Properties
Accessible surface: 532.717	Positive charged surface: 315.536	Negative charged surface: 217.181	Volume: 258.75
Hydrophobic surface: 428.16	Hydrophilic surface: 104.557

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.