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MMsINC code: MMs02403255

Type: Neutral
Formula: C₈H₁₆N₂O₄S₂

SMILES:

SCC(NCCNC(C(O)=O)CS)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)/t5-,6-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.1109 kcal/mol

Physical Properties
Molecular Weight: 268.358 g/mol	logS: -1.09302	SlogP: -1.0684	Reactive groups: 1

Topological Properties
Globularity: 0.0850147	Sterimol/B1: 2.70394	Sterimol/B2: 3.54987	Sterimol/B3: 4.0232
Sterimol/B4: 4.64572	Sterimol/L: 13.1974

Surface and Volume Properties
Accessible surface: 495.133	Positive charged surface: 310.269	Negative charged surface: 184.864	Volume: 231.375
Hydrophobic surface: 203.632	Hydrophilic surface: 291.501

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

search links for this molecule:

Ions/Tautomers related molecules

MMs02403256
NCID-ZINC04773097