MMsINC Database Search


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MMsINC code: MMs01353823

Type: Neutral
Formula: C₂₃H₂₀N₂O₂S

SMILES:

S1c2c(N(c3c1cccc3)CCC(=O)Nc1cc(ccc1)C(=O)C)cccc2

InChI:

InChI=1/C23H20N2O2S/c1-16(26)17-7-6-8-18(15-17)24-23(27)13-14-25-19-9-2-4-11-21(19)28-22-12-5-3-10-20(22)25/h2-12,15H,13-14H2,1H3,(H,24,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=122.106 kcal/mol

Physical Properties
Molecular Weight: 388.491 g/mol	logS: -5.93082	SlogP: 5.5207	Reactive groups: 0

Topological Properties
Globularity: 0.0589953	Sterimol/B1: 2.52064	Sterimol/B2: 5.24234	Sterimol/B3: 5.37992
Sterimol/B4: 6.99755	Sterimol/L: 17.2588

Surface and Volume Properties
Accessible surface: 653.078	Positive charged surface: 354.019	Negative charged surface: 299.059	Volume: 369.875
Hydrophobic surface: 529.526	Hydrophilic surface: 123.552

Pharmacophoric Properties
Hydrogen bond donors: 1	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.