MMsINC Database Search


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MMsINC code: MMs01926655

Type: Neutral
Formula: C₁₉H₁₈O₅S

SMILES:

s1ccc(C)c1\C=C/1\Oc2c(ccc(OC(C(OCC)=O)C)c2)C\1=O

InChI:

InChI=1/C19H18O5S/c1-4-22-19(21)12(3)23-13-5-6-14-15(9-13)24-16(18(14)20)10-17-11(2)7-8-25-17/h5-10,12H,4H2,1-3H3/b16-10-/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.9136 kcal/mol

Physical Properties
Molecular Weight: 358.414 g/mol	logS: -5.6286	SlogP: 4.00312	Reactive groups: 1

Topological Properties
Globularity: 0.0221497	Sterimol/B1: 2.34945	Sterimol/B2: 4.7548	Sterimol/B3: 4.82574
Sterimol/B4: 5.47173	Sterimol/L: 20.5328

Surface and Volume Properties
Accessible surface: 628.987	Positive charged surface: 362.063	Negative charged surface: 266.924	Volume: 330.125
Hydrophobic surface: 501.419	Hydrophilic surface: 127.568

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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: no related molecules available.