MMsINC Database Search


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MMsINC code: MMs02256153

Type: Ionized
Formula: C₆H₁₀NO₅S-

SMILES:

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

InChI:

InChI=1/C6H11NO5S/c1-6(12,5(10)11)13-2-3(7)4(8)9/h3,12H,2,7H2,1H3,(H,8,9)(H,10,11)/p-1/t3-,6+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.4477 kcal/mol

Physical Properties
Molecular Weight: 208.214 g/mol	logS: -0.9426	SlogP: -4.4616	Reactive groups: 0

Topological Properties
Globularity: 0.163278	Sterimol/B1: 2.36275	Sterimol/B2: 3.11604	Sterimol/B3: 4.38297
Sterimol/B4: 4.44789	Sterimol/L: 11.165

Surface and Volume Properties
Accessible surface: 369.735	Positive charged surface: 190.68	Negative charged surface: 179.055	Volume: 167.625
Hydrophobic surface: 86.8912	Hydrophilic surface: 282.8438

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:

MMs02256152
NCID-ZINC01603485