MMsINC Database Search


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MMsINC code: MMs02365749

Type: Neutral
Formula: C₈H₁₄O₄S

SMILES:

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

InChI:

InChI=1/C8H14O4S/c1-3-5(7(9)10)13-6(4-2)8(11)12/h5-6H,3-4H2,1-2H3,(H,9,10)(H,11,12)/t5-,6-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.335 kcal/mol

Physical Properties
Molecular Weight: 206.262 g/mol	logS: -1.63206	SlogP: 1.446	Reactive groups: 0

Topological Properties
Globularity: 0.315175	Sterimol/B1: 2.21268	Sterimol/B2: 3.0608	Sterimol/B3: 5.11372
Sterimol/B4: 5.22961	Sterimol/L: 10.7104

Surface and Volume Properties
Accessible surface: 404.193	Positive charged surface: 255.295	Negative charged surface: 148.898	Volume: 190.75
Hydrophobic surface: 190.206	Hydrophilic surface: 213.987

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	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

MMs02365750
NCID-ZINC01758054