MMsINC Database Search


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MMsINC code: MMs00983259

Type: Neutral
Formula: C₂₃H₂₃NO₄S

SMILES:

s1c2-c3c(OCc2cc1C(=O)NCCc1cc(OC)ccc1OC)cccc3C

InChI:

InChI=1/C23H23NO4S/c1-14-5-4-6-19-21(14)22-16(13-28-19)12-20(29-22)23(25)24-10-9-15-11-17(26-2)7-8-18(15)27-3/h4-8,11-12H,9-10,13H2,1-3H3,(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=119.125 kcal/mol

Physical Properties
Molecular Weight: 409.506 g/mol	logS: -6.30969	SlogP: 4.87199	Reactive groups: 0

Topological Properties
Globularity: 0.0701111	Sterimol/B1: 2.50442	Sterimol/B2: 3.62486	Sterimol/B3: 6.08798
Sterimol/B4: 7.31064	Sterimol/L: 20.8647

Surface and Volume Properties
Accessible surface: 697.783	Positive charged surface: 471.076	Negative charged surface: 226.706	Volume: 386.375
Hydrophobic surface: 614.152	Hydrophilic surface: 83.631

Pharmacophoric Properties
Hydrogen bond donors: 1	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.