MMsINC Database Search


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MMsINC code: MMs02080442

Type: Neutral
Formula: C₂₂H₂₅N₃O₂S

SMILES:

s1c2c(nc1N1CCN(CC1)C(=O)CCOc1ccccc1)c(C)c(cc2)C

InChI:

InChI=1/C22H25N3O2S/c1-16-8-9-19-21(17(16)2)23-22(28-19)25-13-11-24(12-14-25)20(26)10-15-27-18-6-4-3-5-7-18/h3-9H,10-15H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=133.828 kcal/mol

Physical Properties
Molecular Weight: 395.527 g/mol	logS: -5.17559	SlogP: 4.03084	Reactive groups: 0

Topological Properties
Globularity: 0.0352412	Sterimol/B1: 2.93302	Sterimol/B2: 3.27551	Sterimol/B3: 4.56312
Sterimol/B4: 6.38749	Sterimol/L: 22.5374

Surface and Volume Properties
Accessible surface: 697.774	Positive charged surface: 453.855	Negative charged surface: 243.919	Volume: 381.875
Hydrophobic surface: 627.663	Hydrophilic surface: 70.111

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.