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MMsINC code: MMs01669964

Type: Neutral
Formula: C₁₄H₂₀N₂O₅S₂

SMILES:

S(=O)(=O)(N)c1ccc(cc1)CCNC(=O)CSCC(OCC)=O

InChI:

InChI=1/C14H20N2O5S2/c1-2-21-14(18)10-22-9-13(17)16-8-7-11-3-5-12(6-4-11)23(15,19)20/h3-6H,2,7-10H2,1H3,(H,16,17)(H2,15,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.4037 kcal/mol

Physical Properties
Molecular Weight: 360.455 g/mol	logS: -3.54635	SlogP: 0.28897	Reactive groups: 1

Topological Properties
Globularity: 0.0221611	Sterimol/B1: 3.58897	Sterimol/B2: 3.61887	Sterimol/B3: 3.62007
Sterimol/B4: 3.63337	Sterimol/L: 23.6761

Surface and Volume Properties
Accessible surface: 646.373	Positive charged surface: 401.703	Negative charged surface: 244.671	Volume: 316.375
Hydrophobic surface: 367.603	Hydrophilic surface: 278.77

Pharmacophoric Properties
Hydrogen bond donors: 2	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs01669965
ENAMINE-ZINC06543646