MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs00014141

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-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-15.2351 kcal/mol

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

Topological Properties
Globularity: 0.190888	Sterimol/B1: 2.53663	Sterimol/B2: 3.2203	Sterimol/B3: 3.25881
Sterimol/B4: 4.4144	Sterimol/L: 10.0652

Surface and Volume Properties
Accessible surface: 314.824	Positive charged surface: 142.688	Negative charged surface: 172.135	Volume: 132.5
Hydrophobic surface: 87.0105	Hydrophilic surface: 227.8135

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:

MMs00014140
ACROSORGANICS-ZINC02545126