MMsINC Database Search


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MMsINC code: MMs00562916

Type: Neutral
Formula: C₂₂H₂₀N₂O₃S

SMILES:

S(=O)(=O)(Cc1ccccc1)c1nc2c(n1CCOc1ccccc1)cccc2

InChI:

InChI=1/C22H20N2O3S/c25-28(26,17-18-9-3-1-4-10-18)22-23-20-13-7-8-14-21(20)24(22)15-16-27-19-11-5-2-6-12-19/h1-14H,15-17H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.939 kcal/mol

Physical Properties
Molecular Weight: 392.479 g/mol	logS: -6.05364	SlogP: 4.622	Reactive groups: 0

Topological Properties
Globularity: 0.111969	Sterimol/B1: 3.35332	Sterimol/B2: 3.78651	Sterimol/B3: 4.38709
Sterimol/B4: 10.5272	Sterimol/L: 15.9741

Surface and Volume Properties
Accessible surface: 644.303	Positive charged surface: 339.329	Negative charged surface: 304.974	Volume: 368.5
Hydrophobic surface: 569.346	Hydrophilic surface: 74.957

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.