MMsINC Database Search


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MMsINC code: MMs03294752

Type: Neutral
Formula: C₂₃H₂₄N₂O₃S

SMILES:

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

InChI:

InChI=1/C23H24N2O3S/c1-18(20-9-5-3-6-10-20)24-23(26)21-15-13-19(14-16-21)17-25(29(2,27)28)22-11-7-4-8-12-22/h3-16,18H,17H2,1-2H3,(H,24,26)/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.4938 kcal/mol

Physical Properties
Molecular Weight: 408.522 g/mol	logS: -5.30758	SlogP: 4.5057	Reactive groups: 0

Topological Properties
Globularity: 0.0957526	Sterimol/B1: 2.55732	Sterimol/B2: 3.28974	Sterimol/B3: 5.61837
Sterimol/B4: 8.13739	Sterimol/L: 16.5565

Surface and Volume Properties
Accessible surface: 676.979	Positive charged surface: 358.024	Negative charged surface: 318.955	Volume: 392
Hydrophobic surface: 553.01	Hydrophilic surface: 123.969

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.