MMsINC Database Search


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MMsINC code: MMs00801955

Type: Neutral
Formula: C₂₃H₂₆N₄OS

SMILES:

S(CC(=O)N1CCCCC1)c1nnc(n1-c1ccccc1)CCc1ccccc1

InChI:

InChI=1/C23H26N4OS/c28-22(26-16-8-3-9-17-26)18-29-23-25-24-21(15-14-19-10-4-1-5-11-19)27(23)20-12-6-2-7-13-20/h1-2,4-7,10-13H,3,8-9,14-18H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.0526 kcal/mol

Physical Properties
Molecular Weight: 406.554 g/mol	logS: -5.84134	SlogP: 4.15704	Reactive groups: 0

Topological Properties
Globularity: 0.0337411	Sterimol/B1: 3.29018	Sterimol/B2: 3.54375	Sterimol/B3: 4.06637
Sterimol/B4: 8.40456	Sterimol/L: 20.6039

Surface and Volume Properties
Accessible surface: 709.422	Positive charged surface: 445.253	Negative charged surface: 264.169	Volume: 401.5
Hydrophobic surface: 610.054	Hydrophilic surface: 99.368

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.