MMsINC Database Search


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MMsINC code: MMs00244121

Type: Neutral
Formula: C₂₂H₂₃N₃OS

SMILES:

S(CC(=O)N1CCCc2c1cccc2)c1ncc(n1C)-c1ccc(cc1)C

InChI:

InChI=1/C22H23N3OS/c1-16-9-11-18(12-10-16)20-14-23-22(24(20)2)27-15-21(26)25-13-5-7-17-6-3-4-8-19(17)25/h3-4,6,8-12,14H,5,7,13,15H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.0943 kcal/mol

Physical Properties
Molecular Weight: 377.512 g/mol	logS: -6.65143	SlogP: 4.82619	Reactive groups: 0

Topological Properties
Globularity: 0.0109682	Sterimol/B1: 2.61635	Sterimol/B2: 3.29563	Sterimol/B3: 4.59976
Sterimol/B4: 5.13662	Sterimol/L: 21.2545

Surface and Volume Properties
Accessible surface: 662.966	Positive charged surface: 431.607	Negative charged surface: 231.36	Volume: 370.875
Hydrophobic surface: 587.622	Hydrophilic surface: 75.344

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.