MMsINC Database Search


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MMsINC code: MMs02172572

Type: Neutral
Formula: C₁₃H₁₄O₅S

SMILES:

S(Oc1cc2OC(=O)C=C(c2cc1)CCC)(=O)(=O)C

InChI:

InChI=1/C13H14O5S/c1-3-4-9-7-13(14)17-12-8-10(5-6-11(9)12)18-19(2,15)16/h5-8H,3-4H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.5511 kcal/mol

Physical Properties
Molecular Weight: 282.316 g/mol	logS: -4.40531	SlogP: 2.1275	Reactive groups: 0

Topological Properties
Globularity: 0.0787865	Sterimol/B1: 2.30992	Sterimol/B2: 2.84746	Sterimol/B3: 3.83056
Sterimol/B4: 7.65097	Sterimol/L: 13.8777

Surface and Volume Properties
Accessible surface: 472.453	Positive charged surface: 247.992	Negative charged surface: 224.461	Volume: 243.5
Hydrophobic surface: 300.957	Hydrophilic surface: 171.496

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.