MMsINC Database Search


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MMsINC code: MMs02368674

Type: Neutral
Formula: C₈H₁₆N₂O₄S₂

SMILES:

S(CC(N)C(O)=O)CCSCC(N)C(O)=O

InChI:

InChI=1/C8H16N2O4S2/c9-5(7(11)12)3-15-1-2-16-4-6(10)8(13)14/h5-6H,1-4,9-10H2,(H,11,12)(H,13,14)/t5-,6-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.747 kcal/mol

Physical Properties
Molecular Weight: 268.358 g/mol	logS: -0.9487	SlogP: -0.7234	Reactive groups: 0

Topological Properties
Globularity: 0.0456488	Sterimol/B1: 2.93122	Sterimol/B2: 3.10964	Sterimol/B3: 3.35875
Sterimol/B4: 3.71311	Sterimol/L: 16.8414

Surface and Volume Properties
Accessible surface: 507.279	Positive charged surface: 337.414	Negative charged surface: 169.865	Volume: 233.125
Hydrophobic surface: 162.865	Hydrophilic surface: 344.414

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: no related molecules available.