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MMsINC code: MMs00525629

Type: Neutral
Formula: C₂₄H₂₁NO₃S

SMILES:

s1cccc1C(=O)C1C(N(C(=O)C1=O)c1ccccc1)c1ccc(cc1)C(C)C

InChI:

InChI=1/C24H21NO3S/c1-15(2)16-10-12-17(13-11-16)21-20(22(26)19-9-6-14-29-19)23(27)24(28)25(21)18-7-4-3-5-8-18/h3-15,20-21H,1-2H3/t20-,21+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.2219 kcal/mol

Physical Properties
Molecular Weight: 403.502 g/mol	logS: -6.89583	SlogP: 5.1231	Reactive groups: 0

Topological Properties
Globularity: 0.140104	Sterimol/B1: 3.85861	Sterimol/B2: 3.94036	Sterimol/B3: 4.17932
Sterimol/B4: 9.35178	Sterimol/L: 15.7897

Surface and Volume Properties
Accessible surface: 654.356	Positive charged surface: 333.773	Negative charged surface: 320.583	Volume: 383.5
Hydrophobic surface: 523.597	Hydrophilic surface: 130.759

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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

MMs00525630
CHEMBLOCK-ZINC01438366