MMsINC Database Search


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MMsINC code: MMs02329773

Type: Ionized
Formula: C₅H₈NO₂S₂-

SMILES:

S1CCSC1C(N)C(=O)[O-]

InChI:

InChI=1/C5H9NO2S2/c6-3(4(7)8)5-9-1-2-10-5/h3,5H,1-2,6H2,(H,7,8)/p-1/t3-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.5455 kcal/mol

Physical Properties
Molecular Weight: 178.256 g/mol	logS: -1.55152	SlogP: -1.1303	Reactive groups: 0

Topological Properties
Globularity: 0.143679	Sterimol/B1: 2.86527	Sterimol/B2: 3.14704	Sterimol/B3: 3.63874
Sterimol/B4: 4.04894	Sterimol/L: 9.58756

Surface and Volume Properties
Accessible surface: 326.208	Positive charged surface: 175.575	Negative charged surface: 150.633	Volume: 145.75
Hydrophobic surface: 120.375	Hydrophilic surface: 205.833

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 2	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

search links for this molecule:

Parent related molecule:

MMs02329772
NCID-ZINC01699830