MMsINC Database Search


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MMsINC code: MMs00014514

Type: Ionized
Formula: C₄H₈NO₅S-

SMILES:

S(=O)(=O)([O-])CCC([NH3+])C(=O)[O-]

InChI:

InChI=1/C4H9NO5S/c5-3(4(6)7)1-2-11(8,9)10/h3H,1-2,5H2,(H,6,7)(H,8,9,10)/p-1/t3-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-15.2349 kcal/mol

Physical Properties
Molecular Weight: 182.176 g/mol	logS: 0.19236	SlogP: -3.7179	Reactive groups: 0

Topological Properties
Globularity: 0.191005	Sterimol/B1: 2.5368	Sterimol/B2: 3.21995	Sterimol/B3: 3.25982
Sterimol/B4: 4.41387	Sterimol/L: 10.0647

Surface and Volume Properties
Accessible surface: 315.167	Positive charged surface: 143.132	Negative charged surface: 172.035	Volume: 132.5
Hydrophobic surface: 87.852	Hydrophilic surface: 227.315

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 5	Basic groups: 1
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

search links for this molecule:

Parent related molecule:

MMs00014513
ACROSORGANICS-ZINC02567965