MMsINC Database Search


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MMsINC code: MMs00187511

Type: Neutral
Formula: C₂₃H₂₄N₂O₃S

SMILES:

S(=O)(=O)(N(Cc1ccc(cc1)C(=O)NCc1ccc(cc1)C)c1ccccc1)C

InChI:

InChI=1/C23H24N2O3S/c1-18-8-10-19(11-9-18)16-24-23(26)21-14-12-20(13-15-21)17-25(29(2,27)28)22-6-4-3-5-7-22/h3-15H,16-17H2,1-2H3,(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.4609 kcal/mol

Physical Properties
Molecular Weight: 408.522 g/mol	logS: -5.45429	SlogP: 4.42402	Reactive groups: 0

Topological Properties
Globularity: 0.0788538	Sterimol/B1: 3.78824	Sterimol/B2: 4.06542	Sterimol/B3: 4.20199
Sterimol/B4: 7.68895	Sterimol/L: 18.273

Surface and Volume Properties
Accessible surface: 687.445	Positive charged surface: 378.169	Negative charged surface: 309.277	Volume: 394.5
Hydrophobic surface: 572.406	Hydrophilic surface: 115.039

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.