MMsINC Database Search


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MMsINC code: MMs00188072

Type: Neutral
Formula: C₂₂H₁₈N₂O₂S

SMILES:

s1c2c(nc1-c1cc(NC(=O)c3cc(OC)ccc3)c(cc1)C)cccc2

InChI:

InChI=1/C22H18N2O2S/c1-14-10-11-16(22-24-18-8-3-4-9-20(18)27-22)13-19(14)23-21(25)15-6-5-7-17(12-15)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)=106.143 kcal/mol

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

Topological Properties
Globularity: 0.0096226	Sterimol/B1: 2.30942	Sterimol/B2: 2.3098	Sterimol/B3: 3.00141
Sterimol/B4: 10.0552	Sterimol/L: 18.9255

Surface and Volume Properties
Accessible surface: 648.156	Positive charged surface: 376.207	Negative charged surface: 271.949	Volume: 354.375
Hydrophobic surface: 584.834	Hydrophilic surface: 63.322

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.