MMsINC Database Search


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MMsINC code: MMs00180094

Type: Neutral
Formula: C₂₂H₂₃N₃O₂S

SMILES:

S(CC(=O)N1CCCCC1)C1=Nc2c(cccc2)C(=O)N1c1ccccc1C

InChI:

InChI=1/C22H23N3O2S/c1-16-9-3-6-12-19(16)25-21(27)17-10-4-5-11-18(17)23-22(25)28-15-20(26)24-13-7-2-8-14-24/h3-6,9-12H,2,7-8,13-15H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.5538 kcal/mol

Physical Properties
Molecular Weight: 393.511 g/mol	logS: -5.93836	SlogP: 4.38862	Reactive groups: 0

Topological Properties
Globularity: 0.0781263	Sterimol/B1: 2.14022	Sterimol/B2: 5.09744	Sterimol/B3: 6.29732
Sterimol/B4: 8.8469	Sterimol/L: 15.1156

Surface and Volume Properties
Accessible surface: 654.449	Positive charged surface: 414.26	Negative charged surface: 240.189	Volume: 376.25
Hydrophobic surface: 576.638	Hydrophilic surface: 77.811

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.