MMsINC Database Search


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MMsINC code: MMs02592150

Type: Neutral
Formula: C₂₃H₂₄N₂O₃S

SMILES:

s1cc(-c2ccccc2)c(C(OCC)=O)c1NC(=O)CNc1ccc(cc1)CC

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.799 kcal/mol

Physical Properties
Molecular Weight: 408.522 g/mol	logS: -7.26724	SlogP: 5.20477	Reactive groups: 0

Topological Properties
Globularity: 0.0220269	Sterimol/B1: 2.31619	Sterimol/B2: 4.15593	Sterimol/B3: 5.40181
Sterimol/B4: 6.22507	Sterimol/L: 22.1399

Surface and Volume Properties
Accessible surface: 726.388	Positive charged surface: 423.278	Negative charged surface: 303.11	Volume: 395
Hydrophobic surface: 593.751	Hydrophilic surface: 132.637

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.