MMsINC Database Search


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MMsINC code: MMs01586257

Type: Neutral
Formula: C₂₄H₂₀N₂O₂S

SMILES:

S(CC(=O)c1ccccc1)C1=Nc2c(cccc2)C(=O)N1C(C)c1ccccc1

InChI:

InChI=1/C24H20N2O2S/c1-17(18-10-4-2-5-11-18)26-23(28)20-14-8-9-15-21(20)25-24(26)29-16-22(27)19-12-6-3-7-13-19/h2-15,17H,16H2,1H3/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.1204 kcal/mol

Physical Properties
Molecular Weight: 400.502 g/mol	logS: -7.32766	SlogP: 5.6027	Reactive groups: 0

Topological Properties
Globularity: 0.0851185	Sterimol/B1: 2.23399	Sterimol/B2: 3.50771	Sterimol/B3: 7.19519
Sterimol/B4: 8.5863	Sterimol/L: 17.6181

Surface and Volume Properties
Accessible surface: 667.352	Positive charged surface: 355.003	Negative charged surface: 312.349	Volume: 381.25
Hydrophobic surface: 573.722	Hydrophilic surface: 93.63

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.