MMsINC Database Search


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MMsINC code: MMs03210606

Type: Ionized
Formula: C₅H₇O₄S₂-

SMILES:

SC(C(S)C(OC)=O)C(=O)[O-]

InChI:

InChI=1/C5H8O4S2/c1-9-5(8)3(11)2(10)4(6)7/h2-3,10-11H,1H3,(H,6,7)/p-1/t2-,3+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.6031 kcal/mol

Physical Properties
Molecular Weight: 195.239 g/mol	logS: -2.23192	SlogP: -1.4939	Reactive groups: 1

Topological Properties
Globularity: 0.123085	Sterimol/B1: 3.1536	Sterimol/B2: 3.28261	Sterimol/B3: 3.65302
Sterimol/B4: 4.70349	Sterimol/L: 10.7799

Surface and Volume Properties
Accessible surface: 350.571	Positive charged surface: 160.534	Negative charged surface: 190.038	Volume: 152.25
Hydrophobic surface: 145.772	Hydrophilic surface: 204.799

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

search links for this molecule:

Parent related molecule:

MMs03210605
PUBCHEM-ZINC05138614