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MMsINC code: MMs03229217

Type: Neutral
Formula: C₁₄H₂₂N₂O₄S

SMILES:

S(=O)(=O)(NC(CCCCN)C(OC)=O)c1ccc(cc1)C

InChI:

InChI=1/C14H22N2O4S/c1-11-6-8-12(9-7-11)21(18,19)16-13(14(17)20-2)5-3-4-10-15/h6-9,13,16H,3-5,10,15H2,1-2H3/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=25.0581 kcal/mol

Physical Properties
Molecular Weight: 314.406 g/mol	logS: -2.40162	SlogP: 0.94392	Reactive groups: 0

Topological Properties
Globularity: 0.184754	Sterimol/B1: 2.54575	Sterimol/B2: 3.32873	Sterimol/B3: 6.22604
Sterimol/B4: 8.6722	Sterimol/L: 14.1132

Surface and Volume Properties
Accessible surface: 562.118	Positive charged surface: 388.907	Negative charged surface: 173.211	Volume: 295.625
Hydrophobic surface: 391.705	Hydrophilic surface: 170.413

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs03229218
PUBCHEM-ZINC05273974