MMsINC Database Search


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MMsINC code: MMs00187332

Type: Neutral
Formula: C₂₅H₁₆N₂O₅S

SMILES:

s1cccc1C(=O)Nc1ccc(Oc2cc3c(cc2)C(=O)N(C3=O)c2ccc(O)cc2)cc1

InChI:

InChI=1/C25H16N2O5S/c28-17-7-5-16(6-8-17)27-24(30)20-12-11-19(14-21(20)25(27)31)32-18-9-3-15(4-10-18)26-23(29)22-2-1-13-33-22/h1-14,28H,(H,26,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=127.625 kcal/mol

Physical Properties
Molecular Weight: 456.478 g/mol	logS: -6.95601	SlogP: 5.2989	Reactive groups: 0

Topological Properties
Globularity: 0.0421647	Sterimol/B1: 2.50182	Sterimol/B2: 3.89605	Sterimol/B3: 4.47646
Sterimol/B4: 8.58604	Sterimol/L: 23.3528

Surface and Volume Properties
Accessible surface: 710.306	Positive charged surface: 350.272	Negative charged surface: 360.034	Volume: 399
Hydrophobic surface: 548.677	Hydrophilic surface: 161.629

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.