MMsINC Database Search


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MMsINC code: MMs01504770

Type: Neutral
Formula: C₁₉H₂₀O₅S

SMILES:

s1cc(c2CCCCc12)C(OCC(=O)c1ccc(OC)cc1OC)=O

InChI:

InChI=1/C19H20O5S/c1-22-12-7-8-14(17(9-12)23-2)16(20)10-24-19(21)15-11-25-18-6-4-3-5-13(15)18/h7-9,11H,3-6,10H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.8771 kcal/mol

Physical Properties
Molecular Weight: 360.43 g/mol	logS: -4.70918	SlogP: 3.68374	Reactive groups: 0

Topological Properties
Globularity: 0.0107943	Sterimol/B1: 1.969	Sterimol/B2: 2.9323	Sterimol/B3: 2.98403
Sterimol/B4: 8.57593	Sterimol/L: 19.0374

Surface and Volume Properties
Accessible surface: 622.941	Positive charged surface: 434.074	Negative charged surface: 188.867	Volume: 333.5
Hydrophobic surface: 547.745	Hydrophilic surface: 75.196

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.