MMsINC Database Search


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MMsINC code: MMs00452945

Type: Neutral
Formula: C₁₂H₁₉O₄PS

SMILES:

S(P(OCC)(OCC)=O)Cc1cc(OC)ccc1

InChI:

InChI=1/C12H19O4PS/c1-4-15-17(13,16-5-2)18-10-11-7-6-8-12(9-11)14-3/h6-9H,4-5,10H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=15.3439 kcal/mol

Physical Properties
Molecular Weight: 290.32 g/mol	logS: -3.18788	SlogP: 3.3057	Reactive groups: 0

Topological Properties
Globularity: 0.247795	Sterimol/B1: 2.19378	Sterimol/B2: 4.62754	Sterimol/B3: 5.10285
Sterimol/B4: 8.81992	Sterimol/L: 13.0902

Surface and Volume Properties
Accessible surface: 540.739	Positive charged surface: 378.461	Negative charged surface: 162.278	Volume: 269.75
Hydrophobic surface: 422.634	Hydrophilic surface: 118.105

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.