MMsINC Database Search


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MMsINC code: MMs00700749

Type: Neutral
Formula: C₂₆H₁₈N₂O₃S

SMILES:

s1c2c(nc1-c1cc(NC(=O)c3cc(Oc4ccccc4)ccc3)ccc1O)cccc2

InChI:

InChI=1/C26H18N2O3S/c29-23-14-13-18(16-21(23)26-28-22-11-4-5-12-24(22)32-26)27-25(30)17-7-6-10-20(15-17)31-19-8-2-1-3-9-19/h1-16,29H,(H,27,30)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=132.15 kcal/mol

Physical Properties
Molecular Weight: 438.507 g/mol	logS: -8.1464	SlogP: 6.7135	Reactive groups: 0

Topological Properties
Globularity: 0.0429292	Sterimol/B1: 2.28332	Sterimol/B2: 3.92519	Sterimol/B3: 5.59034
Sterimol/B4: 7.84261	Sterimol/L: 20.4351

Surface and Volume Properties
Accessible surface: 721.017	Positive charged surface: 388.493	Negative charged surface: 332.524	Volume: 403.75
Hydrophobic surface: 623.853	Hydrophilic surface: 97.164

Pharmacophoric Properties
Hydrogen bond donors: 2	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: 0

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Ions/Tautomers related molecules: no related molecules available.