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MMsINC code: MMs02865295

Type: Neutral
Formula: C₁₃H₂₁N₃O₅S

SMILES:

S(=O)(=O)(N)c1ccc(cc1)C(=O)NCCOCCOCCN

InChI:

InChI=1/C13H21N3O5S/c14-5-7-20-9-10-21-8-6-16-13(17)11-1-3-12(4-2-11)22(15,18)19/h1-4H,5-10,14H2,(H,16,17)(H2,15,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.0531 kcal/mol

Physical Properties
Molecular Weight: 331.393 g/mol	logS: -1.73426	SlogP: -0.9443	Reactive groups: 0

Topological Properties
Globularity: 0.0892206	Sterimol/B1: 2.41597	Sterimol/B2: 4.2501	Sterimol/B3: 5.45029
Sterimol/B4: 5.94689	Sterimol/L: 17.8672

Surface and Volume Properties
Accessible surface: 619.009	Positive charged surface: 436.995	Negative charged surface: 182.013	Volume: 297.375
Hydrophobic surface: 379.195	Hydrophilic surface: 239.814

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 6	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

MMs02865296
PUBCHEM-ZINC02047169