MMsINC Database Search


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MMsINC code: MMs02229804

Type: Neutral
Formula: C₁₆H₁₃Cl₄O₂PS

SMILES:

Clc1cc(Cl)c(Cl)cc1/C(/OP(=S)(OCC)c1ccccc1)=C/Cl

InChI:

InChI=1/C16H13Cl4O2PS/c1-2-21-23(24,11-6-4-3-5-7-11)22-16(10-17)12-8-14(19)15(20)9-13(12)18/h3-10H,2H2,1H3/b16-10+/t23-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=121.493 kcal/mol

Physical Properties
Molecular Weight: 442.13 g/mol	logS: -7.96812	SlogP: 6.981	Reactive groups: 0

Topological Properties
Globularity: 0.0956553	Sterimol/B1: 2.35846	Sterimol/B2: 3.05608	Sterimol/B3: 5.34377
Sterimol/B4: 8.96654	Sterimol/L: 15.6321

Surface and Volume Properties
Accessible surface: 619.258	Positive charged surface: 227.12	Negative charged surface: 392.137	Volume: 349.625
Hydrophobic surface: 545.979	Hydrophilic surface: 73.279

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.