MMsINC Database Search


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MMsINC code: MMs00196535

Type: Neutral
Formula: C₂₀H₂₃NO₅S

SMILES:

S1CC(=O)N(CCc2cc(OC)c(OC)cc2)C1c1cc(OC)c(O)cc1

InChI:

InChI=1/C20H23NO5S/c1-24-16-7-4-13(10-18(16)26-3)8-9-21-19(23)12-27-20(21)14-5-6-15(22)17(11-14)25-2/h4-7,10-11,20,22H,8-9,12H2,1-3H3/t20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.723 kcal/mol

Physical Properties
Molecular Weight: 389.472 g/mol	logS: -4.06503	SlogP: 3.33017	Reactive groups: 0

Topological Properties
Globularity: 0.202478	Sterimol/B1: 3.89752	Sterimol/B2: 5.50599	Sterimol/B3: 5.72545
Sterimol/B4: 6.04476	Sterimol/L: 15.0519

Surface and Volume Properties
Accessible surface: 637.532	Positive charged surface: 465.73	Negative charged surface: 171.802	Volume: 362.25
Hydrophobic surface: 490.623	Hydrophilic surface: 146.909

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.