MMsINC Database Search


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MMsINC code: MMs00942700

Type: Neutral
Formula: C₂₂H₁₆N₂O₃S

SMILES:

s1c2c(nc1-c1cc(NC(=O)c3ccc(OC(=O)C)cc3)ccc1)cccc2

InChI:

InChI=1/C22H16N2O3S/c1-14(25)27-18-11-9-15(10-12-18)21(26)23-17-6-4-5-16(13-17)22-24-19-7-2-3-8-20(19)28-22/h2-13H,1H3,(H,23,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.04 kcal/mol

Physical Properties
Molecular Weight: 388.447 g/mol	logS: -7.07916	SlogP: 5.1409	Reactive groups: 0

Topological Properties
Globularity: 0.0110605	Sterimol/B1: 2.28653	Sterimol/B2: 3.6396	Sterimol/B3: 3.64587
Sterimol/B4: 7.98715	Sterimol/L: 21.2448

Surface and Volume Properties
Accessible surface: 666.508	Positive charged surface: 350.663	Negative charged surface: 315.845	Volume: 357.75
Hydrophobic surface: 563.211	Hydrophilic surface: 103.297

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.