MMsINC Database Search


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MMsINC code: MMs02847402

Type: Neutral
Formula: C₁₂H₁₇O₄PS₂

SMILES:

S(P(SC)(OC)=O)C(C(OCC)=O)c1ccccc1

InChI:

InChI=1/C12H17O4PS2/c1-4-16-12(13)11(10-8-6-5-7-9-10)19-17(14,15-2)18-3/h5-9,11H,4H2,1-3H3/t11-,17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=21.4741 kcal/mol

Physical Properties
Molecular Weight: 320.37 g/mol	logS: -4.0677	SlogP: 3.1668	Reactive groups: 0

Topological Properties
Globularity: 0.097015	Sterimol/B1: 2.49365	Sterimol/B2: 3.42375	Sterimol/B3: 4.05648
Sterimol/B4: 8.38762	Sterimol/L: 14.9301

Surface and Volume Properties
Accessible surface: 527.666	Positive charged surface: 283.668	Negative charged surface: 243.999	Volume: 287
Hydrophobic surface: 382.52	Hydrophilic surface: 145.146

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.