MMsINC Database Search


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MMsINC code: MMs00636626

Type: Neutral
Formula: C₂₂H₁₈N₂O₂S

SMILES:

s1c2c(nc1-c1ccc(cc1)CNC(=O)c1ccc(OC)cc1)cccc2

InChI:

InChI=1/C22H18N2O2S/c1-26-18-12-10-16(11-13-18)21(25)23-14-15-6-8-17(9-7-15)22-24-19-4-2-3-5-20(19)27-22/h2-13H,14H2,1H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.8875 kcal/mol

Physical Properties
Molecular Weight: 374.464 g/mol	logS: -6.72006	SlogP: 5.1683	Reactive groups: 0

Topological Properties
Globularity: 0.0406967	Sterimol/B1: 2.16778	Sterimol/B2: 3.84865	Sterimol/B3: 4.07302
Sterimol/B4: 8.30544	Sterimol/L: 20.2044

Surface and Volume Properties
Accessible surface: 664.254	Positive charged surface: 385.673	Negative charged surface: 278.582	Volume: 356.875
Hydrophobic surface: 581.735	Hydrophilic surface: 82.519

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.