MMsINC Database Search


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MMsINC code: MMs01377119

Type: Ionized
Formula: C₇H₁₄NO₄S-

SMILES:

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

InChI:

InChI=1/C7H15NO4S/c1-3-4-5-13(11,12)8-6(2)7(9)10/h6,8H,3-5H2,1-2H3,(H,9,10)/p-1/t6-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=2.52905 kcal/mol

Physical Properties
Molecular Weight: 208.258 g/mol	logS: -1.0267	SlogP: -1.1557	Reactive groups: 0

Topological Properties
Globularity: 0.0713467	Sterimol/B1: 2.98906	Sterimol/B2: 3.24837	Sterimol/B3: 3.49789
Sterimol/B4: 4.48181	Sterimol/L: 13.1885

Surface and Volume Properties
Accessible surface: 406.92	Positive charged surface: 228.101	Negative charged surface: 178.818	Volume: 183.75
Hydrophobic surface: 210.266	Hydrophilic surface: 196.654

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

search links for this molecule:

Parent related molecule:

MMs01377118
ENAMINE-ZINC03331663