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MMsINC code: MMs02224152

Type: Neutral
Formula: C₁₀H₂₀N₂O₄S₂

SMILES:

S(SC(C(N)C(O)=O)(C)C)C(C(N)C(O)=O)(C)C

InChI:

InChI=1/C10H20N2O4S2/c1-9(2,5(11)7(13)14)17-18-10(3,4)6(12)8(15)16/h5-6H,11-12H2,1-4H3,(H,13,14)(H,15,16)/t5-,6+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.599 kcal/mol

Physical Properties
Molecular Weight: 296.412 g/mol	logS: -2.36946	SlogP: 0.7488	Reactive groups: 1

Topological Properties
Globularity: 0.0951952	Sterimol/B1: 2.4343	Sterimol/B2: 3.50443	Sterimol/B3: 3.65212
Sterimol/B4: 5.60164	Sterimol/L: 14.6777

Surface and Volume Properties
Accessible surface: 482.243	Positive charged surface: 301.411	Negative charged surface: 180.831	Volume: 262.25
Hydrophobic surface: 155.393	Hydrophilic surface: 326.85

Pharmacophoric Properties
Hydrogen bond donors: 6	Hydrogen bond acceptors: 6	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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

MMs02224153
NCID-ZINC01562118