MMsINC Database Search


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MMsINC code: MMs02955852

Type: Neutral
Formula: C₁₉H₂₁O₇PS

SMILES:

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

InChI:

InChI=1/C19H21O7PS/c1-13(2)28-27(22,25-16-9-5-14(6-10-16)18(20)23-3)26-17-11-7-15(8-12-17)19(21)24-4/h5-13H,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.5161 kcal/mol

Physical Properties
Molecular Weight: 424.41 g/mol	logS: -5.53722	SlogP: 3.8971	Reactive groups: 0

Topological Properties
Globularity: 0.058588	Sterimol/B1: 2.1746	Sterimol/B2: 3.40797	Sterimol/B3: 4.38523
Sterimol/B4: 10.2944	Sterimol/L: 19.2902

Surface and Volume Properties
Accessible surface: 694.332	Positive charged surface: 445.098	Negative charged surface: 249.234	Volume: 376.75
Hydrophobic surface: 524.254	Hydrophilic surface: 170.078

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	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.