MMsINC Database Search


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MMsINC code: MMs02592151

Type: Neutral
Formula: C₂₃H₂₄N₂O₃S

SMILES:

s1cc(-c2ccc(cc2)C)c(C(OCC)=O)c1NC(=O)CNc1ccccc1C

InChI:

InChI=1/C23H24N2O3S/c1-4-28-23(27)21-18(17-11-9-15(2)10-12-17)14-29-22(21)25-20(26)13-24-19-8-6-5-7-16(19)3/h5-12,14,24H,4,13H2,1-3H3,(H,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.663 kcal/mol

Physical Properties
Molecular Weight: 408.522 g/mol	logS: -6.91249	SlogP: 5.25924	Reactive groups: 0

Topological Properties
Globularity: 0.0280755	Sterimol/B1: 2.09982	Sterimol/B2: 2.50712	Sterimol/B3: 4.96272
Sterimol/B4: 9.11626	Sterimol/L: 20.9525

Surface and Volume Properties
Accessible surface: 727.699	Positive charged surface: 429.59	Negative charged surface: 298.109	Volume: 395.375
Hydrophobic surface: 633.235	Hydrophilic surface: 94.464

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.