MMsINC Database Search


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MMsINC code: MMs03210605

Type: Neutral
Formula: C₅H₈O₄S₂

SMILES:

SC(C(S)C(O)=O)C(OC)=O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.8819 kcal/mol

Physical Properties
Molecular Weight: 196.247 g/mol	logS: -1.97147	SlogP: -0.1592	Reactive groups: 1

Topological Properties
Globularity: 0.0999288	Sterimol/B1: 3.06046	Sterimol/B2: 3.06377	Sterimol/B3: 4.02217
Sterimol/B4: 4.39549	Sterimol/L: 11.6322

Surface and Volume Properties
Accessible surface: 361.022	Positive charged surface: 194.662	Negative charged surface: 166.36	Volume: 155.25
Hydrophobic surface: 155.404	Hydrophilic surface: 205.618

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	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

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Ions/Tautomers related molecules

MMs03210606
PUBCHEM-ZINC05138614