MMsINC Database Search


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MMsINC code: MMs00186501

Type: Neutral
Formula: C₂₃H₂₂N₂O₄S

SMILES:

S(=O)(=O)(N(Cc1ccccc1)c1ccc(cc1)C(=O)Nc1cc(ccc1)C(=O)C)C

InChI:

InChI=1/C23H22N2O4S/c1-17(26)20-9-6-10-21(15-20)24-23(27)19-11-13-22(14-12-19)25(30(2,28)29)16-18-7-4-3-5-8-18/h3-15H,16H2,1-2H3,(H,24,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.886 kcal/mol

Physical Properties
Molecular Weight: 422.505 g/mol	logS: -5.3486	SlogP: 4.3741	Reactive groups: 0

Topological Properties
Globularity: 0.0461963	Sterimol/B1: 3.2644	Sterimol/B2: 4.08603	Sterimol/B3: 4.38725
Sterimol/B4: 6.13117	Sterimol/L: 19.4554

Surface and Volume Properties
Accessible surface: 673.48	Positive charged surface: 350.643	Negative charged surface: 322.837	Volume: 392.375
Hydrophobic surface: 527.088	Hydrophilic surface: 146.392

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.