MMsINC Database Search


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MMsINC code: MMs03289373

Type: Neutral
Formula: C₅H₉O₇PS

SMILES:

S(C(CC(O)=O)C(O)=O)CP(O)(O)=O

InChI:

InChI=1/C5H9O7PS/c6-4(7)1-3(5(8)9)14-2-13(10,11)12/h3H,1-2H2,(H,6,7)(H,8,9)(H2,10,11,12)/t3-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-18.2808 kcal/mol

Physical Properties
Molecular Weight: 244.16 g/mol	logS: 0.508	SlogP: -1.2875	Reactive groups: 0

Topological Properties
Globularity: 0.151377	Sterimol/B1: 3.04083	Sterimol/B2: 3.71246	Sterimol/B3: 4.353
Sterimol/B4: 4.99375	Sterimol/L: 11.1758

Surface and Volume Properties
Accessible surface: 384.659	Positive charged surface: 206.902	Negative charged surface: 177.757	Volume: 175.375
Hydrophobic surface: 77.5825	Hydrophilic surface: 307.0765

Pharmacophoric Properties
Hydrogen bond donors: 7	Hydrogen bond acceptors: 7	Acid groups: 0	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

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Ions/Tautomers related molecules

MMs03289374
PUBCHEM-ZINC05502245