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MMsINC code: MMs02802078

Type: Neutral
Formula: C₂₅H₂₂N₂O₄S

SMILES:

S(=O)(=O)(N(CC(=O)Nc1c2c(ccc1)cccc2)c1ccccc1OC)c1ccccc1

InChI:

InChI=1/C25H22N2O4S/c1-31-24-17-8-7-16-23(24)27(32(29,30)20-12-3-2-4-13-20)18-25(28)26-22-15-9-11-19-10-5-6-14-21(19)22/h2-17H,18H2,1H3,(H,26,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=147.614 kcal/mol

Physical Properties
Molecular Weight: 446.527 g/mol	logS: -7.04699	SlogP: 4.6824	Reactive groups: 0

Topological Properties
Globularity: 0.137577	Sterimol/B1: 2.27022	Sterimol/B2: 3.40847	Sterimol/B3: 6.03595
Sterimol/B4: 9.56657	Sterimol/L: 17.6978

Surface and Volume Properties
Accessible surface: 693.083	Positive charged surface: 394.252	Negative charged surface: 288.156	Volume: 413
Hydrophobic surface: 626.994	Hydrophilic surface: 66.089

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.