MMsINC Database Search


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MMsINC code: MMs03506624

Type: Ionized
Formula: C₇H₁₂NO₄S-

SMILES:

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

InChI:

InChI=1/C7H13NO4S/c1-4(6(9)10)2-13-3-5(8)7(11)12/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)=10.3113 kcal/mol

Physical Properties
Molecular Weight: 206.242 g/mol	logS: -0.84566	SlogP: -3.534	Reactive groups: 0

Topological Properties
Globularity: 0.0706514	Sterimol/B1: 2.19125	Sterimol/B2: 2.80558	Sterimol/B3: 3.40968
Sterimol/B4: 5.03981	Sterimol/L: 12.7776

Surface and Volume Properties
Accessible surface: 395.393	Positive charged surface: 224.308	Negative charged surface: 171.085	Volume: 178.125
Hydrophobic surface: 136.566	Hydrophilic surface: 258.827

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:

MMs03506623
PUBCHEM-ZINC06036732