MMsINC Database Search


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MMsINC code: MMs02772908

Type: Neutral
Formula: C₂₄H₂₄N₂O₄S

SMILES:

S(=O)(=O)(N(CC(=O)Nc1cc(ccc1)C(=O)C)c1cc(C)c(cc1)C)c1ccccc1

InChI:

InChI=1/C24H24N2O4S/c1-17-12-13-22(14-18(17)2)26(31(29,30)23-10-5-4-6-11-23)16-24(28)25-21-9-7-8-20(15-21)19(3)27/h4-15H,16H2,1-3H3,(H,25,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=134.342 kcal/mol

Physical Properties
Molecular Weight: 436.532 g/mol	logS: -6.37884	SlogP: 4.34004	Reactive groups: 0

Topological Properties
Globularity: 0.0726749	Sterimol/B1: 1.98172	Sterimol/B2: 3.41107	Sterimol/B3: 4.44156
Sterimol/B4: 11.1033	Sterimol/L: 17.5933

Surface and Volume Properties
Accessible surface: 705.615	Positive charged surface: 377.213	Negative charged surface: 328.402	Volume: 406.5
Hydrophobic surface: 580.721	Hydrophilic surface: 124.894

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.