MMsINC Database Search


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

MMsINC code: MMs02251367

Type: Neutral
Formula: C₁₃H₂₀ClO₃PS

SMILES:

Clc1ccc(cc1)CCCOP(=S)(OCC)OCC

InChI:

InChI=1/C13H20ClO3PS/c1-3-15-18(19,16-4-2)17-11-5-6-12-7-9-13(14)10-8-12/h7-10H,3-6,11H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=20.9455 kcal/mol

Physical Properties
Molecular Weight: 322.793 g/mol	logS: -4.53907	SlogP: 4.58667	Reactive groups: 0

Topological Properties
Globularity: 0.0555625	Sterimol/B1: 2.14776	Sterimol/B2: 3.0877	Sterimol/B3: 4.97621
Sterimol/B4: 8.37211	Sterimol/L: 17.6354

Surface and Volume Properties
Accessible surface: 601.046	Positive charged surface: 341.09	Negative charged surface: 259.956	Volume: 296.375
Hydrophobic surface: 481.377	Hydrophilic surface: 119.669

Pharmacophoric Properties
Hydrogen bond donors: 0	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.