MMsINC Database Search


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MMsINC code: MMs03026303

Type: Neutral
Formula: C₈H₁₆N₂O₄S₂

SMILES:

S(SCCNCC(O)=O)CCNCC(O)=O

InChI:

InChI=1/C8H16N2O4S2/c11-7(12)5-9-1-3-15-16-4-2-10-6-8(13)14/h9-10H,1-6H2,(H,11,12)(H,13,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.8245 kcal/mol

Physical Properties
Molecular Weight: 268.358 g/mol	logS: -1.21178	SlogP: -0.2838	Reactive groups: 1

Topological Properties
Globularity: 0.0408335	Sterimol/B1: 3.0207	Sterimol/B2: 3.24612	Sterimol/B3: 3.95955
Sterimol/B4: 4.52044	Sterimol/L: 18.4083

Surface and Volume Properties
Accessible surface: 513.467	Positive charged surface: 331.985	Negative charged surface: 181.481	Volume: 237.125
Hydrophobic surface: 204.3	Hydrophilic surface: 309.167

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

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.