MMsINC Database Search


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MMsINC code: MMs03019764

Type: Ionized
Formula: C₁₀H₁₂O₄PS-

SMILES:

S=P(OC)(OC)C(C(=O)[O-])c1ccccc1

InChI:

InChI=1/C10H13O4PS/c1-13-15(16,14-2)9(10(11)12)8-6-4-3-5-7-8/h3-7,9H,1-2H3,(H,11,12)/p-1/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=10.9874 kcal/mol

Physical Properties
Molecular Weight: 259.242 g/mol	logS: -2.88885	SlogP: 1.1754	Reactive groups: 0

Topological Properties
Globularity: 0.201017	Sterimol/B1: 2.46454	Sterimol/B2: 3.89171	Sterimol/B3: 4.54267
Sterimol/B4: 6.98258	Sterimol/L: 12.6697

Surface and Volume Properties
Accessible surface: 428.836	Positive charged surface: 240.164	Negative charged surface: 188.672	Volume: 225.875
Hydrophobic surface: 296.978	Hydrophilic surface: 131.858

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 2	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs03019763
PUBCHEM-ZINC03603667