MMsINC Database Search


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MMsINC code: MMs00432512

Type: Neutral
Formula: C₂₂H₂₃N₃OS₂

SMILES:

S\1\C(=C/2\Sc3c(N\2C)cccc3)\C(=O)N(CCCC)/C/1=N/c1ccccc1C

InChI:

InChI=1/C22H23N3OS2/c1-4-5-14-25-20(26)19(21-24(3)17-12-8-9-13-18(17)27-21)28-22(25)23-16-11-7-6-10-15(16)2/h6-13H,4-5,14H2,1-3H3/b21-19-,23-22-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.32 kcal/mol

Physical Properties
Molecular Weight: 409.578 g/mol	logS: -6.75786	SlogP: 5.76922	Reactive groups: 0

Topological Properties
Globularity: 0.0537687	Sterimol/B1: 2.3301	Sterimol/B2: 2.38136	Sterimol/B3: 4.32349
Sterimol/B4: 11.7606	Sterimol/L: 17.4627

Surface and Volume Properties
Accessible surface: 678.849	Positive charged surface: 419.17	Negative charged surface: 259.679	Volume: 388.125
Hydrophobic surface: 570.242	Hydrophilic surface: 108.607

Pharmacophoric Properties
Hydrogen bond donors: 0	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.