MMsINC Database Search


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MMsINC code: MMs01031997

Type: Neutral
Formula: C₂₃H₂₀N₂O₂S

SMILES:

s1c2-c3c(OCc2cc1C(=O)NCCc1c2c([nH]c1)cccc2)cccc3C

InChI:

InChI=1/C23H20N2O2S/c1-14-5-4-8-19-21(14)22-16(13-27-19)11-20(28-22)23(26)24-10-9-15-12-25-18-7-3-2-6-17(15)18/h2-8,11-12,25H,9-10,13H2,1H3,(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.5768 kcal/mol

Physical Properties
Molecular Weight: 388.491 g/mol	logS: -6.49883	SlogP: 5.33609	Reactive groups: 0

Topological Properties
Globularity: 0.0505743	Sterimol/B1: 2.37406	Sterimol/B2: 4.68928	Sterimol/B3: 4.75517
Sterimol/B4: 7.61756	Sterimol/L: 20.4473

Surface and Volume Properties
Accessible surface: 664.84	Positive charged surface: 388.727	Negative charged surface: 271.193	Volume: 367.25
Hydrophobic surface: 547.305	Hydrophilic surface: 117.535

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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: 1	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.