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MMsINC code: MMs01574272

Type: Neutral
Formula: C₂₂H₂₅N₃O₂S

SMILES:

S(CC(=O)Nc1cc(cc(c1)C)C)C1=Nc2c(cccc2)C(=O)N1CCCC

InChI:

InChI=1/C22H25N3O2S/c1-4-5-10-25-21(27)18-8-6-7-9-19(18)24-22(25)28-14-20(26)23-17-12-15(2)11-16(3)13-17/h6-9,11-13H,4-5,10,14H2,1-3H3,(H,23,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.273 kcal/mol

Physical Properties
Molecular Weight: 395.527 g/mol	logS: -7.12177	SlogP: 4.91874	Reactive groups: 0

Topological Properties
Globularity: 0.0562851	Sterimol/B1: 2.45393	Sterimol/B2: 2.56123	Sterimol/B3: 5.89794
Sterimol/B4: 11.7792	Sterimol/L: 18.1966

Surface and Volume Properties
Accessible surface: 707.55	Positive charged surface: 450.87	Negative charged surface: 256.68	Volume: 387.625
Hydrophobic surface: 583.396	Hydrophilic surface: 124.154

Pharmacophoric Properties
Hydrogen bond donors: 1	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.