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MMsINC code: MMs00236593

Type: Neutral
Formula: C₂₃H₂₀N₄OS

SMILES:

S(CC(=O)N1CCCc2c1cccc2)c1ncccc1-c1[nH]c2c(n1)cccc2

InChI:

InChI=1/C23H20N4OS/c28-21(27-14-6-8-16-7-1-4-12-20(16)27)15-29-23-17(9-5-13-24-23)22-25-18-10-2-3-11-19(18)26-22/h1-5,7,9-13H,6,8,14-15H2,(H,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.209 kcal/mol

Physical Properties
Molecular Weight: 400.506 g/mol	logS: -6.84084	SlogP: 4.69637	Reactive groups: 0

Topological Properties
Globularity: 0.0104395	Sterimol/B1: 2.38032	Sterimol/B2: 3.22483	Sterimol/B3: 3.54236
Sterimol/B4: 9.70505	Sterimol/L: 17.9724

Surface and Volume Properties
Accessible surface: 672.925	Positive charged surface: 431.091	Negative charged surface: 241.834	Volume: 378.25
Hydrophobic surface: 593.425	Hydrophilic surface: 79.5

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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: 0	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.