MMsINC Database Search


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MMsINC code: MMs02779232

Type: Neutral
Formula: C₂₄H₂₄N₂O₅S

SMILES:

S(=O)(=O)(N(CC(=O)Nc1ccccc1C(OC)=O)c1cccc(C)c1C)c1ccccc1

InChI:

InChI=1/C24H24N2O5S/c1-17-10-9-15-22(18(17)2)26(32(29,30)19-11-5-4-6-12-19)16-23(27)25-21-14-8-7-13-20(21)24(28)31-3/h4-15H,16H2,1-3H3,(H,25,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=138.423 kcal/mol

Physical Properties
Molecular Weight: 452.531 g/mol	logS: -6.13485	SlogP: 3.92404	Reactive groups: 0

Topological Properties
Globularity: 0.0950205	Sterimol/B1: 2.52186	Sterimol/B2: 3.90124	Sterimol/B3: 6.55043
Sterimol/B4: 8.55792	Sterimol/L: 16.2419

Surface and Volume Properties
Accessible surface: 700.883	Positive charged surface: 422.022	Negative charged surface: 278.861	Volume: 415.375
Hydrophobic surface: 596.911	Hydrophilic surface: 103.972

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.