MMsINC Database Search


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MMsINC code: MMs03201940

Type: Ionized
Formula: C₇H₁₂NO₅S-

SMILES:

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

InChI:

InChI=1/C7H13NO5S/c8-4(6(10)11)1-2-14-3-5(9)7(12)13/h4-5,9H,1-3,8H2,(H,10,11)(H,12,13)/p-1/t4-,5-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.635 kcal/mol

Physical Properties
Molecular Weight: 222.241 g/mol	logS: -0.7612	SlogP: -4.4191	Reactive groups: 0

Topological Properties
Globularity: 0.0604664	Sterimol/B1: 2.95328	Sterimol/B2: 3.06217	Sterimol/B3: 3.84543
Sterimol/B4: 4.21242	Sterimol/L: 14.4848

Surface and Volume Properties
Accessible surface: 418.123	Positive charged surface: 232.321	Negative charged surface: 185.802	Volume: 185.125
Hydrophobic surface: 118.29	Hydrophilic surface: 299.833

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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:

MMs03201939
PUBCHEM-ZINC05113818