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MMsINC code: MMs03761514

Type: Neutral
Formula: C₁₀H₂₀N₂O₄S₂

SMILES:

S(CC(NCCNC(C(O)=O)CSC)C(O)=O)C

InChI:

InChI=1/C10H20N2O4S2/c1-17-5-7(9(13)14)11-3-4-12-8(6-18-2)10(15)16/h7-8,11-12H,3-6H2,1-2H3,(H,13,14)(H,15,16)/t7-,8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.4952 kcal/mol

Physical Properties
Molecular Weight: 296.412 g/mol	logS: -1.09986	SlogP: -0.202	Reactive groups: 0

Topological Properties
Globularity: 0.0346974	Sterimol/B1: 2.81598	Sterimol/B2: 2.93906	Sterimol/B3: 3.52794
Sterimol/B4: 7.45547	Sterimol/L: 16.3635

Surface and Volume Properties
Accessible surface: 561.029	Positive charged surface: 361.107	Negative charged surface: 199.922	Volume: 271.5
Hydrophobic surface: 300.933	Hydrophilic surface: 260.096

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

MMs03761515
PUBCHEM-ZINC06485369