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MMsINC code: MMs03761515

Type: Ionized
Formula: C₁₀H₁₉N₂O₄S₂-

SMILES:

S(CC(NCC[NH2+]C(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)/p-1/t7-,8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.8968 kcal/mol

Physical Properties
Molecular Weight: 295.404 g/mol	logS: -1.59637	SlogP: -3.8976	Reactive groups: 0

Topological Properties
Globularity: 0.0467404	Sterimol/B1: 2.64224	Sterimol/B2: 2.82523	Sterimol/B3: 3.92619
Sterimol/B4: 7.05131	Sterimol/L: 16.4489

Surface and Volume Properties
Accessible surface: 546.428	Positive charged surface: 301.298	Negative charged surface: 245.13	Volume: 265
Hydrophobic surface: 296.773	Hydrophilic surface: 249.655

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

search links for this molecule:

Parent related molecule:

MMs03761514
PUBCHEM-ZINC06485369