MMsINC Database Search


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MMsINC code: MMs00314943

Type: Neutral
Formula: C₂₂H₂₂N₂O₃S

SMILES:

S(CC(=O)NCCc1ccccc1)c1nc2c(cc1C)cc1OCCOc1c2

InChI:

InChI=1/C22H22N2O3S/c1-15-11-17-12-19-20(27-10-9-26-19)13-18(17)24-22(15)28-14-21(25)23-8-7-16-5-3-2-4-6-16/h2-6,11-13H,7-10,14H2,1H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.321 kcal/mol

Physical Properties
Molecular Weight: 394.495 g/mol	logS: -5.71809	SlogP: 3.76539	Reactive groups: 0

Topological Properties
Globularity: 0.0217729	Sterimol/B1: 2.04817	Sterimol/B2: 3.56745	Sterimol/B3: 3.66813
Sterimol/B4: 10.2483	Sterimol/L: 21.9652

Surface and Volume Properties
Accessible surface: 692.416	Positive charged surface: 452.668	Negative charged surface: 234.157	Volume: 375.625
Hydrophobic surface: 581.668	Hydrophilic surface: 110.748

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.