MMsINC Database Search


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MMsINC code: MMs01374276

Type: Neutral
Formula: C₂₄H₂₈N₂O₂S

SMILES:

S\1C=C(N(CCCC)/C/1=N/CCCC)c1ccc(OC(=O)c2ccccc2)cc1

InChI:

InChI=1/C24H28N2O2S/c1-3-5-16-25-24-26(17-6-4-2)22(18-29-24)19-12-14-21(15-13-19)28-23(27)20-10-8-7-9-11-20/h7-15,18H,3-6,16-17H2,1-2H3/b25-24-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.1106 kcal/mol

Physical Properties
Molecular Weight: 408.566 g/mol	logS: -6.66134	SlogP: 6.2092	Reactive groups: 0

Topological Properties
Globularity: 0.0350588	Sterimol/B1: 2.46836	Sterimol/B2: 4.79114	Sterimol/B3: 5.27717
Sterimol/B4: 6.07825	Sterimol/L: 22.7662

Surface and Volume Properties
Accessible surface: 740.173	Positive charged surface: 471.226	Negative charged surface: 268.947	Volume: 413.875
Hydrophobic surface: 619.167	Hydrophilic surface: 121.006

Pharmacophoric Properties
Hydrogen bond donors: 0	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.