MMsINC Database Search


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MMsINC code: MMs00181643

Type: Neutral
Formula: C₂₂H₁₈N₂O₂S

SMILES:

s1c2c(nc1-c1cc(NC(=O)c3ccccc3OC)c(cc1)C)cccc2

InChI:

InChI=1/C22H18N2O2S/c1-14-11-12-15(22-24-17-8-4-6-10-20(17)27-22)13-18(14)23-21(25)16-7-3-5-9-19(16)26-2/h3-13H,1-2H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.248 kcal/mol

Physical Properties
Molecular Weight: 374.464 g/mol	logS: -6.93649	SlogP: 5.53262	Reactive groups: 0

Topological Properties
Globularity: 0.0179997	Sterimol/B1: 2.29659	Sterimol/B2: 2.7987	Sterimol/B3: 3.30544
Sterimol/B4: 10.1125	Sterimol/L: 18.4233

Surface and Volume Properties
Accessible surface: 644.624	Positive charged surface: 382.342	Negative charged surface: 262.281	Volume: 352.75
Hydrophobic surface: 593	Hydrophilic surface: 51.624

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.