MMsINC Database Search


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MMsINC code: MMs00961128

Type: Neutral
Formula: C₂₃H₁₇N₃O₂S

SMILES:

s1c-2c(cc1C(=O)Nc1cc3c(nc1)cccc3)C(=O)N(c1c-2cccc1)CC

InChI:

InChI=1/C23H17N3O2S/c1-2-26-19-10-6-4-8-16(19)21-17(23(26)28)12-20(29-21)22(27)25-15-11-14-7-3-5-9-18(14)24-13-15/h3-13H,2H2,1H3,(H,25,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.583 kcal/mol

Physical Properties
Molecular Weight: 399.474 g/mol	logS: -6.69097	SlogP: 5.1957	Reactive groups: 0

Topological Properties
Globularity: 0.0113677	Sterimol/B1: 2.14501	Sterimol/B2: 2.18462	Sterimol/B3: 3.51419
Sterimol/B4: 8.04283	Sterimol/L: 19.875

Surface and Volume Properties
Accessible surface: 652.175	Positive charged surface: 353.004	Negative charged surface: 294.081	Volume: 365.875
Hydrophobic surface: 537.492	Hydrophilic surface: 114.683

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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: 0

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Ions/Tautomers related molecules: no related molecules available.