MMsINC Database Search


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MMsINC code: MMs01535383

Type: Ionized
Formula: C₆H₁₂NO₄S-

SMILES:

S(=O)(=O)(NC(C(=O)[O-])C)CCC

InChI:

InChI=1/C6H13NO4S/c1-3-4-12(10,11)7-5(2)6(8)9/h5,7H,3-4H2,1-2H3,(H,8,9)/p-1/t5-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-1.33095 kcal/mol

Physical Properties
Molecular Weight: 194.231 g/mol	logS: -0.51148	SlogP: -1.5458	Reactive groups: 0

Topological Properties
Globularity: 0.110978	Sterimol/B1: 2.68815	Sterimol/B2: 3.60318	Sterimol/B3: 3.61793
Sterimol/B4: 4.89332	Sterimol/L: 11.5326

Surface and Volume Properties
Accessible surface: 376.665	Positive charged surface: 200.007	Negative charged surface: 176.658	Volume: 165.5
Hydrophobic surface: 179.328	Hydrophilic surface: 197.337

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 2	Basic groups: 0
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

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Parent related molecule:

MMs01535382
ENAMINE-ZINC04218438