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MMsINC code: MMs01015373

Type: Neutral
Formula: C₂₂H₂₈N₄OS

SMILES:

S(Cc1cc(ccc1)C)c1nc2c(n1CC(=O)N(CCC)CCC)cncc2

InChI:

InChI=1/C22H28N4OS/c1-4-11-25(12-5-2)21(27)15-26-20-14-23-10-9-19(20)24-22(26)28-16-18-8-6-7-17(3)13-18/h6-10,13-14H,4-5,11-12,15-16H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.946 kcal/mol

Physical Properties
Molecular Weight: 396.559 g/mol	logS: -5.42995	SlogP: 5.21342	Reactive groups: 0

Topological Properties
Globularity: 0.165098	Sterimol/B1: 2.38253	Sterimol/B2: 4.22284	Sterimol/B3: 7.56747
Sterimol/B4: 9.8532	Sterimol/L: 17.5801

Surface and Volume Properties
Accessible surface: 729.835	Positive charged surface: 496.565	Negative charged surface: 233.27	Volume: 402.375
Hydrophobic surface: 603.222	Hydrophilic surface: 126.613

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.