MMsINC Database Search


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MMsINC code: MMs01015482

Type: Neutral
Formula: C₂₃H₂₂N₄OS

SMILES:

S(Cc1ccccc1C)c1nc2c(n1CC(=O)N(C)c1ccccc1)cncc2

InChI:

InChI=1/C23H22N4OS/c1-17-8-6-7-9-18(17)16-29-23-25-20-12-13-24-14-21(20)27(23)15-22(28)26(2)19-10-4-3-5-11-19/h3-14H,15-16H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.3819 kcal/mol

Physical Properties
Molecular Weight: 402.522 g/mol	logS: -6.19585	SlogP: 5.22782	Reactive groups: 0

Topological Properties
Globularity: 0.134705	Sterimol/B1: 2.98931	Sterimol/B2: 5.26466	Sterimol/B3: 6.50428
Sterimol/B4: 7.91708	Sterimol/L: 15.7924

Surface and Volume Properties
Accessible surface: 697.978	Positive charged surface: 443.647	Negative charged surface: 254.331	Volume: 391.125
Hydrophobic surface: 620.825	Hydrophilic surface: 77.153

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 1

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Ions/Tautomers related molecules: no related molecules available.