MMsINC Database Search


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MMsINC code: MMs00053354

Type: Neutral
Formula: C₁₅H₁₉ClN₃O₂PS₂

SMILES:

Clc1ccc(-n2c(nnc2SP(=S)(OCC)OCC)C2CC2)cc1

InChI:

InChI=1/C15H19ClN3O2PS2/c1-3-20-22(23,21-4-2)24-15-18-17-14(11-5-6-11)19(15)13-9-7-12(16)8-10-13/h7-11H,3-6H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.9294 kcal/mol

Physical Properties
Molecular Weight: 403.895 g/mol	logS: -6.39293	SlogP: 5.1877	Reactive groups: 0

Topological Properties
Globularity: 0.122618	Sterimol/B1: 1.969	Sterimol/B2: 3.55602	Sterimol/B3: 4.41802
Sterimol/B4: 12.4994	Sterimol/L: 15.2219

Surface and Volume Properties
Accessible surface: 618.932	Positive charged surface: 328.9	Negative charged surface: 290.032	Volume: 354.375
Hydrophobic surface: 428.854	Hydrophilic surface: 190.078

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.