MMsINC Database Search


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MMsINC code: MMs01524177

Type: Neutral
Formula: C₂₄H₂₂N₂O₄S

SMILES:

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

InChI:

InChI=1/C24H22N2O4S/c1-3-15-26(22-12-5-4-6-13-22)31(29,30)23-14-8-10-20(17-23)24(28)25-21-11-7-9-19(16-21)18(2)27/h3-14,16-17H,1,15H2,2H3,(H,25,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.612 kcal/mol

Physical Properties
Molecular Weight: 434.516 g/mol	logS: -5.90079	SlogP: 4.5228	Reactive groups: 0

Topological Properties
Globularity: 0.0607805	Sterimol/B1: 3.48684	Sterimol/B2: 4.26318	Sterimol/B3: 5.26871
Sterimol/B4: 8.39271	Sterimol/L: 18.5835

Surface and Volume Properties
Accessible surface: 708.884	Positive charged surface: 377.716	Negative charged surface: 331.168	Volume: 406.25
Hydrophobic surface: 536.669	Hydrophilic surface: 172.215

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.