MMsINC Database Search


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MMsINC code: MMs02403256

Type: Ionized
Formula: C₈H₁₄N₂O₄S₂-2

SMILES:

[S-]CC([NH2+]CC[NH2+]C(C(=O)[O-])C[S-])C(=O)[O-]

InChI:

InChI=1/C8H16N2O4S2/c11-7(12)5(3-15)9-1-2-10-6(4-16)8(13)14/h5-6,9-10,15-16H,1-4H2,(H,11,12)(H,13,14)/p-2/t5-,6-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=24.9838 kcal/mol

Physical Properties
Molecular Weight: 266.342 g/mol	logS: -1.83274	SlogP: -6.556	Reactive groups: 0

Topological Properties
Globularity: 0.0661014	Sterimol/B1: 2.65216	Sterimol/B2: 3.56043	Sterimol/B3: 4.07279
Sterimol/B4: 4.6517	Sterimol/L: 13.0437

Surface and Volume Properties
Accessible surface: 473.389	Positive charged surface: 203.136	Negative charged surface: 270.253	Volume: 228.375
Hydrophobic surface: 162.932	Hydrophilic surface: 310.457

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 6	Basic groups: 2
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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Parent related molecule:

MMs02403255
NCID-ZINC04773097