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MMsINC code: MMs01348123

Type: Neutral
Formula: C₁₆H₂₂N₂O₆S₂

SMILES:

S(=O)(=O)(N1CCOCC1)c1cc(ccc1)C(=O)NC(CCSC)C(O)=O

InChI:

InChI=1/C16H22N2O6S2/c1-25-10-5-14(16(20)21)17-15(19)12-3-2-4-13(11-12)26(22,23)18-6-8-24-9-7-18/h2-4,11,14H,5-10H2,1H3,(H,17,19)(H,20,21)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.1877 kcal/mol

Physical Properties
Molecular Weight: 402.492 g/mol	logS: -2.92554	SlogP: 0.6436	Reactive groups: 0

Topological Properties
Globularity: 0.0558476	Sterimol/B1: 2.18221	Sterimol/B2: 3.22737	Sterimol/B3: 4.70898
Sterimol/B4: 8.38738	Sterimol/L: 18.3434

Surface and Volume Properties
Accessible surface: 646.748	Positive charged surface: 394.787	Negative charged surface: 251.961	Volume: 346.5
Hydrophobic surface: 423.031	Hydrophilic surface: 223.717

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

MMs01348124
ENAMINE-ZINC03281395