MMsINC Database Search


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MMsINC code: MMs02187874

Type: Neutral
Formula: C₇H₁₄N₂O₄S₂

SMILES:

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

InChI:

InChI=1/C7H14N2O4S2/c8-4(6(10)11)1-14-3-15-2-5(9)7(12)13/h4-5H,1-3,8-9H2,(H,10,11)(H,12,13)/t4-,5-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.6962 kcal/mol

Physical Properties
Molecular Weight: 254.331 g/mol	logS: -0.6542	SlogP: -0.7659	Reactive groups: 0

Topological Properties
Globularity: 0.0739196	Sterimol/B1: 3.19145	Sterimol/B2: 3.31635	Sterimol/B3: 3.77028
Sterimol/B4: 4.15234	Sterimol/L: 14.8626

Surface and Volume Properties
Accessible surface: 452.498	Positive charged surface: 279.15	Negative charged surface: 173.348	Volume: 215.25
Hydrophobic surface: 111.921	Hydrophilic surface: 340.577

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.