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NCID-ZINC01639673

MMsINC code: MMs02281850

Type: Ionized
Formula: C₄H₈NO₂S₂-

SMILES:

SCC(N)(C(=O)[O-])CS

InChI:

InChI=1/C4H9NO2S2/c5-4(1-8,2-9)3(6)7/h8-9H,1-2,5H2,(H,6,7)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.9921 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 166.245 g/mol	logS: -1.51511	SlogP: -1.7066	Reactive groups: 1

Topological Properties
Globularity: 0.380745	Sterimol/B1: 2.39031	Sterimol/B2: 3.57609	Sterimol/B3: 3.67449
Sterimol/B4: 4.79793	Sterimol/L: 10.0313

Surface and Volume Properties
Accessible surface: 307.411	Positive charged surface: 133.44	Negative charged surface: 173.972	Volume: 138.375
Hydrophobic surface: 95.8986	Hydrophilic surface: 211.5124

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 2	Basic groups: 0
Chiral centers: 0

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:

MMs02281849
NCID-ZINC01639673