MMsINC Database Search


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MMsINC code: MMs01858040

Type: Neutral
Formula: C₂₃H₂₆N₄O₂S

SMILES:

S(=O)(=O)(c1c2nc3c(nc2n(CCCCCC)c1N)cccc3)c1cc(ccc1)C

InChI:

InChI=1/C23H26N4O2S/c1-3-4-5-8-14-27-22(24)21(30(28,29)17-11-9-10-16(2)15-17)20-23(27)26-19-13-7-6-12-18(19)25-20/h6-7,9-13,15H,3-5,8,14,24H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.8242 kcal/mol

Physical Properties
Molecular Weight: 422.553 g/mol	logS: -7.09166	SlogP: 5.15462	Reactive groups: 0

Topological Properties
Globularity: 0.0604078	Sterimol/B1: 4.05243	Sterimol/B2: 4.05478	Sterimol/B3: 4.77948
Sterimol/B4: 9.74201	Sterimol/L: 18.514

Surface and Volume Properties
Accessible surface: 721.03	Positive charged surface: 447.69	Negative charged surface: 273.34	Volume: 404.375
Hydrophobic surface: 582.72	Hydrophilic surface: 138.31

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.