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MMsINC code: MMs00260638

Type: Neutral
Formula: C₂₀H₂₃N₃O₃S₂

SMILES:

s1nc2c(n1)cccc2S(=O)(=O)N(CCOc1ccccc1)C1CCCCC1

InChI:

InChI=1/C20H23N3O3S2/c24-28(25,19-13-7-12-18-20(19)22-27-21-18)23(16-8-3-1-4-9-16)14-15-26-17-10-5-2-6-11-17/h2,5-7,10-13,16H,1,3-4,8-9,14-15H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.7254 kcal/mol

Physical Properties
Molecular Weight: 417.554 g/mol	logS: -5.12405	SlogP: 4.0937	Reactive groups: 0

Topological Properties
Globularity: 0.110389	Sterimol/B1: 3.52123	Sterimol/B2: 3.67498	Sterimol/B3: 5.20114
Sterimol/B4: 7.80599	Sterimol/L: 16.969

Surface and Volume Properties
Accessible surface: 616.803	Positive charged surface: 384.609	Negative charged surface: 232.194	Volume: 373.5
Hydrophobic surface: 473.75	Hydrophilic surface: 143.053

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	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.