MMsINC Database Search


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MMsINC code: MMs00994790

Type: Neutral
Formula: C₂₃H₂₂N₂O₃S

SMILES:

S(Cc1ccccc1)CC(N1Cc2c(cccc2)C1=O)C(=O)NCc1occc1

InChI:

InChI=1/C23H22N2O3S/c26-22(24-13-19-10-6-12-28-19)21(16-29-15-17-7-2-1-3-8-17)25-14-18-9-4-5-11-20(18)23(25)27/h1-12,21H,13-16H2,(H,24,26)/t21-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.0459 kcal/mol

Physical Properties
Molecular Weight: 406.506 g/mol	logS: -5.99924	SlogP: 4.653	Reactive groups: 0

Topological Properties
Globularity: 0.0872024	Sterimol/B1: 2.9113	Sterimol/B2: 3.50583	Sterimol/B3: 4.3755
Sterimol/B4: 11.6501	Sterimol/L: 17.468

Surface and Volume Properties
Accessible surface: 713.233	Positive charged surface: 406.454	Negative charged surface: 306.78	Volume: 388.75
Hydrophobic surface: 612.732	Hydrophilic surface: 100.501

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.