MMsINC Database Search


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MMsINC code: MMs03404301

Type: Neutral
Formula: C₅H₁₂N₂O₂S₂

SMILES:

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

InChI:

InChI=1/C5H12N2O2S2/c6-1-2-10-11-3-4(7)5(8)9/h4H,1-3,6-7H2,(H,8,9)/t4-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=22.3749 kcal/mol

Physical Properties
Molecular Weight: 196.295 g/mol	logS: -1.06478	SlogP: -0.2616	Reactive groups: 1

Topological Properties
Globularity: 0.0767274	Sterimol/B1: 3.30252	Sterimol/B2: 3.30507	Sterimol/B3: 3.48816
Sterimol/B4: 4.43242	Sterimol/L: 12.4635

Surface and Volume Properties
Accessible surface: 388.662	Positive charged surface: 250.113	Negative charged surface: 138.55	Volume: 171
Hydrophobic surface: 112.332	Hydrophilic surface: 276.33

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs03404302
PUBCHEM-ZINC05828993