MMsINC Database Search


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MMsINC code: MMs03494039

Type: Neutral
Formula: C₉H₁₃O₄PS

SMILES:

S=P(Oc1ccc(OC)cc1)(OC)OC

InChI:

InChI=1/C9H13O4PS/c1-10-8-4-6-9(7-5-8)13-14(15,11-2)12-3/h4-7H,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.612 kcal/mol

Physical Properties
Molecular Weight: 248.239 g/mol	logS: -2.87168	SlogP: 2.5913	Reactive groups: 0

Topological Properties
Globularity: 0.0725437	Sterimol/B1: 2.9831	Sterimol/B2: 3.04309	Sterimol/B3: 3.8413
Sterimol/B4: 5.26616	Sterimol/L: 14.2685

Surface and Volume Properties
Accessible surface: 433.517	Positive charged surface: 305.693	Negative charged surface: 127.824	Volume: 213.375
Hydrophobic surface: 349.01	Hydrophilic surface: 84.507

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.