MMsINC Database Search


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MMsINC code: MMs03033170

Type: Ionized
Formula: C₇H₁₂NO₄S-

SMILES:

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

InChI:

InChI=1/C7H13NO4S/c1-2-5(7(11)12)13-3-4(8)6(9)10/h4-5H,2-3,8H2,1H3,(H,9,10)(H,11,12)/p-1/t4-,5-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-2.1396 kcal/mol

Physical Properties
Molecular Weight: 206.242 g/mol	logS: -1.29095	SlogP: -3.3915	Reactive groups: 0

Topological Properties
Globularity: 0.0728544	Sterimol/B1: 2.744	Sterimol/B2: 3.04697	Sterimol/B3: 3.24816
Sterimol/B4: 5.63233	Sterimol/L: 12.0264

Surface and Volume Properties
Accessible surface: 376.606	Positive charged surface: 218.292	Negative charged surface: 158.314	Volume: 178
Hydrophobic surface: 146.863	Hydrophilic surface: 229.743

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 4	Basic groups: 1
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

search links for this molecule:

Parent related molecule:

MMs03033169
PUBCHEM-ZINC03647398