MMsINC Database Search


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MMsINC code: MMs00866796

Type: Neutral
Formula: C₂₂H₁₈N₂O₃S

SMILES:

s1c2c(nc1-c1cc(NC(=O)c3ccc(OCC)cc3)ccc1O)cccc2

InChI:

InChI=1/C22H18N2O3S/c1-2-27-16-10-7-14(8-11-16)21(26)23-15-9-12-19(25)17(13-15)22-24-18-5-3-4-6-20(18)28-22/h3-13,25H,2H2,1H3,(H,23,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.289 kcal/mol

Physical Properties
Molecular Weight: 390.463 g/mol	logS: -6.74128	SlogP: 5.3199	Reactive groups: 0

Topological Properties
Globularity: 0.0129323	Sterimol/B1: 2.48985	Sterimol/B2: 3.73934	Sterimol/B3: 4.25965
Sterimol/B4: 7.25758	Sterimol/L: 21.6769

Surface and Volume Properties
Accessible surface: 670.163	Positive charged surface: 388.214	Negative charged surface: 281.949	Volume: 361.625
Hydrophobic surface: 542.256	Hydrophilic surface: 127.907

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

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Ions/Tautomers related molecules: no related molecules available.