MMsINC Database Search


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MMsINC code: MMs00432509

Type: Neutral
Formula: C₂₂H₂₃N₃OS₂

SMILES:

S\1\C(=C/2\Sc3c(N\2C)cccc3)\C(=O)N(CCCC)/C/1=N/c1ccc(cc1)C

InChI:

InChI=1/C22H23N3OS2/c1-4-5-14-25-20(26)19(21-24(3)17-8-6-7-9-18(17)27-21)28-22(25)23-16-12-10-15(2)11-13-16/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)=111.075 kcal/mol

Physical Properties
Molecular Weight: 409.578 g/mol	logS: -7.07131	SlogP: 5.76922	Reactive groups: 0

Topological Properties
Globularity: 0.061623	Sterimol/B1: 2.06529	Sterimol/B2: 2.49336	Sterimol/B3: 4.97136
Sterimol/B4: 12.1863	Sterimol/L: 17.7524

Surface and Volume Properties
Accessible surface: 692.53	Positive charged surface: 435.004	Negative charged surface: 257.526	Volume: 389.125
Hydrophobic surface: 581.82	Hydrophilic surface: 110.71

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.