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MMsINC code: MMs02285300

Type: Neutral
Formula: C₆H₁₀O₄S

SMILES:

S(C(CC(O)=O)C(O)=O)CC

InChI:

InChI=1/C6H10O4S/c1-2-11-4(6(9)10)3-5(7)8/h4H,2-3H2,1H3,(H,7,8)(H,9,10)/t4-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=6.90475 kcal/mol

Physical Properties
Molecular Weight: 178.208 g/mol	logS: -0.78323	SlogP: 0.6674	Reactive groups: 0

Topological Properties
Globularity: 0.104893	Sterimol/B1: 2.51142	Sterimol/B2: 2.81184	Sterimol/B3: 3.37495
Sterimol/B4: 5.85404	Sterimol/L: 11.0892

Surface and Volume Properties
Accessible surface: 360.253	Positive charged surface: 222.093	Negative charged surface: 138.16	Volume: 154
Hydrophobic surface: 140.953	Hydrophilic surface: 219.3

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	Acid groups: 0	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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Ions/Tautomers related molecules

MMs02285301
NCID-ZINC01644071