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PUBCHEM-ZINC06020622

MMsINC code: MMs03495726

Type: Ionized
Formula: C₄H₉O₄S-

SMILES:

S(=O)(=O)([O-])C(CCO)C

InChI:

InChI=1/C4H10O4S/c1-4(2-3-5)9(6,7)8/h4-5H,2-3H2,1H3,(H,6,7,8)/p-1/t4-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=8.31151 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 153.178 g/mol	logS: -0.00905	SlogP: -0.6975	Reactive groups: 0

Topological Properties
Globularity: 0.181116	Sterimol/B1: 2.47989	Sterimol/B2: 2.91042	Sterimol/B3: 3.42059
Sterimol/B4: 5.40576	Sterimol/L: 9.24809

Surface and Volume Properties
Accessible surface: 299.619	Positive charged surface: 161.436	Negative charged surface: 138.183	Volume: 122.125
Hydrophobic surface: 132.2	Hydrophilic surface: 167.419

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 3	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

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Parent related molecule:

MMs03495725
PUBCHEM-ZINC06020622