MMsINC Database Search


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MMsINC code: MMs00211825

Type: Neutral
Formula: C₂₃H₂₂N₂O₄S

SMILES:

S(=O)(=O)(NC(=O)C)c1ccc(NC(=O)CC(c2ccccc2)c2ccccc2)cc1

InChI:

InChI=1/C23H22N2O4S/c1-17(26)25-30(28,29)21-14-12-20(13-15-21)24-23(27)16-22(18-8-4-2-5-9-18)19-10-6-3-7-11-19/h2-15,22H,16H2,1H3,(H,24,27)(H,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.941 kcal/mol

Physical Properties
Molecular Weight: 422.505 g/mol	logS: -5.37326	SlogP: 3.6721	Reactive groups: 0

Topological Properties
Globularity: 0.0866892	Sterimol/B1: 3.28686	Sterimol/B2: 3.94708	Sterimol/B3: 4.53409
Sterimol/B4: 6.24328	Sterimol/L: 18.8238

Surface and Volume Properties
Accessible surface: 697.726	Positive charged surface: 383.591	Negative charged surface: 314.135	Volume: 389.75
Hydrophobic surface: 557.686	Hydrophilic surface: 140.04

Pharmacophoric Properties
Hydrogen bond donors: 2	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.