MMsINC Database Search


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MMsINC code: MMs03883446

Type: Neutral
Formula: C₂₃H₂₃N₃OS

SMILES:

s1c(ccc1C(=O)NCCc1ccccc1)-c1nc2c(n1CCC)cccc2

InChI:

InChI=1/C23H23N3OS/c1-2-16-26-19-11-7-6-10-18(19)25-22(26)20-12-13-21(28-20)23(27)24-15-14-17-8-4-3-5-9-17/h3-13H,2,14-16H2,1H3,(H,24,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.6277 kcal/mol

Physical Properties
Molecular Weight: 389.523 g/mol	logS: -6.6642	SlogP: 5.41367	Reactive groups: 0

Topological Properties
Globularity: 0.0348846	Sterimol/B1: 2.21235	Sterimol/B2: 2.46884	Sterimol/B3: 4.76432
Sterimol/B4: 8.58468	Sterimol/L: 21.7461

Surface and Volume Properties
Accessible surface: 695.81	Positive charged surface: 408.026	Negative charged surface: 287.784	Volume: 385.875
Hydrophobic surface: 605.583	Hydrophilic surface: 90.227

Pharmacophoric Properties
Hydrogen bond donors: 1	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.