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MMsINC code: MMs02474051

Type: Neutral
Formula: C₂₄H₃₉N₃O₂S

SMILES:

S(=O)(=O)(NCCCCCCCCCCCCN)c1c2c(ccc1)c(N(C)C)ccc2

InChI:

InChI=1/C24H39N3O2S/c1-27(2)23-17-13-16-22-21(23)15-14-18-24(22)30(28,29)26-20-12-10-8-6-4-3-5-7-9-11-19-25/h13-18,26H,3-12,19-20,25H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.2586 kcal/mol

Physical Properties
Molecular Weight: 433.661 g/mol	logS: -6.61791	SlogP: 5.0438	Reactive groups: 0

Topological Properties
Globularity: 0.0355711	Sterimol/B1: 2.3147	Sterimol/B2: 4.91868	Sterimol/B3: 5.05892
Sterimol/B4: 9.66922	Sterimol/L: 25.4293

Surface and Volume Properties
Accessible surface: 819.938	Positive charged surface: 630.55	Negative charged surface: 182.687	Volume: 452.25
Hydrophobic surface: 677.939	Hydrophilic surface: 141.999

Pharmacophoric Properties
Hydrogen bond donors: 2	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: 0

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Ions/Tautomers related molecules

MMs02474052
NCID-ZINC05549691