MMsINC Database Search


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MMsINC code: MMs03242514

Type: Neutral
Formula: C₁₀H₁₇N₂O₄PS₂

SMILES:

S(=O)(=O)(NP(=S)(OCC)OCC)c1ccc(N)cc1

InChI:

InChI=1/C10H17N2O4PS2/c1-3-15-17(18,16-4-2)12-19(13,14)10-7-5-9(11)6-8-10/h5-8H,3-4,11H2,1-2H3,(H,12,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-41.5568 kcal/mol

Physical Properties
Molecular Weight: 324.362 g/mol	logS: -3.26684	SlogP: 1.8446	Reactive groups: 0

Topological Properties
Globularity: 0.156124	Sterimol/B1: 2.3475	Sterimol/B2: 5.33114	Sterimol/B3: 5.44298
Sterimol/B4: 6.51162	Sterimol/L: 13.8981

Surface and Volume Properties
Accessible surface: 501.463	Positive charged surface: 296.591	Negative charged surface: 204.871	Volume: 273.375
Hydrophobic surface: 271.933	Hydrophilic surface: 229.53

Pharmacophoric Properties
Hydrogen bond donors: 2	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

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Ions/Tautomers related molecules: no related molecules available.