MMsINC Database Search


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MMsINC code: MMs02368672

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-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.5427 kcal/mol

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

Topological Properties
Globularity: 0.0442449	Sterimol/B1: 2.92356	Sterimol/B2: 3.07412	Sterimol/B3: 3.34591
Sterimol/B4: 3.83515	Sterimol/L: 16.9866

Surface and Volume Properties
Accessible surface: 505.87	Positive charged surface: 330.619	Negative charged surface: 175.252	Volume: 230.375
Hydrophobic surface: 164.172	Hydrophilic surface: 341.698

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.