MMsINC Database Search


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MMsINC code: MMs02270717

Type: Ionized
Formula: C₅H₁₃N₂O₂S₂+

SMILES:

S(SCC[NH3+])CC([NH3+])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)/p+1/t4-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=11.1546 kcal/mol

Physical Properties
Molecular Weight: 197.303 g/mol	logS: -1.27645	SlogP: -3.0299	Reactive groups: 1

Topological Properties
Globularity: 0.0980731	Sterimol/B1: 3.42368	Sterimol/B2: 3.55248	Sterimol/B3: 4.01274
Sterimol/B4: 4.36336	Sterimol/L: 11.3156

Surface and Volume Properties
Accessible surface: 386.411	Positive charged surface: 255.858	Negative charged surface: 130.553	Volume: 172.375
Hydrophobic surface: 111.633	Hydrophilic surface: 274.778

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 2	Basic groups: 2
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

search links for this molecule:

Parent related molecule:

MMs02270716
NCID-ZINC01623380