MMsINC Database Search


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MMsINC code: MMs00053673

Type: Neutral
Formula: C₂₀H₂₆ClN₂O₃PS

SMILES:

Clc1cc(ccc1C)-c1nc(C)c(CC(C)=C)c(OP(=S)(OCC)OCC)n1

InChI:

InChI=1/C20H26ClN2O3PS/c1-7-24-27(28,25-8-2)26-20-17(11-13(3)4)15(6)22-19(23-20)16-10-9-14(5)18(21)12-16/h9-10,12H,3,7-8,11H2,1-2,4-6H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.3059 kcal/mol

Physical Properties
Molecular Weight: 440.932 g/mol	logS: -8.07221	SlogP: 6.20871	Reactive groups: 0

Topological Properties
Globularity: 0.0949641	Sterimol/B1: 2.26967	Sterimol/B2: 3.26332	Sterimol/B3: 4.84764
Sterimol/B4: 11.3064	Sterimol/L: 17.3655

Surface and Volume Properties
Accessible surface: 704.638	Positive charged surface: 402.802	Negative charged surface: 296.43	Volume: 407.75
Hydrophobic surface: 557.95	Hydrophilic surface: 146.688

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.