MMsINC Database Search


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MMsINC code: MMs01551914

Type: Neutral
Formula: C₂₀H₂₂O₅S

SMILES:

S(C)c1cc(OC)c(cc1)C(OC(C(=O)c1ccc(OCC)cc1)C)=O

InChI:

InChI=1/C20H22O5S/c1-5-24-15-8-6-14(7-9-15)19(21)13(2)25-20(22)17-11-10-16(26-4)12-18(17)23-3/h6-13H,5H2,1-4H3/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.131 kcal/mol

Physical Properties
Molecular Weight: 374.457 g/mol	logS: -5.64244	SlogP: 4.244	Reactive groups: 0

Topological Properties
Globularity: 0.0339561	Sterimol/B1: 2.52633	Sterimol/B2: 5.13889	Sterimol/B3: 5.41538
Sterimol/B4: 5.43943	Sterimol/L: 21.0171

Surface and Volume Properties
Accessible surface: 668.686	Positive charged surface: 415.04	Negative charged surface: 253.646	Volume: 357.25
Hydrophobic surface: 516.677	Hydrophilic surface: 152.009

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.