MMsINC Database Search


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MMsINC code: MMs01460520

Type: Neutral
Formula: C₂₄H₂₄N₂O₅S

SMILES:

S(=O)(=O)(N(CC)c1ccccc1)c1ccc(cc1)C(OCC(=O)Nc1ccccc1C)=O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=132.768 kcal/mol

Physical Properties
Molecular Weight: 452.531 g/mol	logS: -5.98814	SlogP: 4.00572	Reactive groups: 0

Topological Properties
Globularity: 0.0460417	Sterimol/B1: 2.45346	Sterimol/B2: 2.79737	Sterimol/B3: 5.52185
Sterimol/B4: 6.93277	Sterimol/L: 21.1835

Surface and Volume Properties
Accessible surface: 731.505	Positive charged surface: 405.851	Negative charged surface: 325.653	Volume: 415.25
Hydrophobic surface: 580.817	Hydrophilic surface: 150.688

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.