MMsINC Database Search


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MMsINC code: MMs02844500

Type: Ionized
Formula: C₆H₁₀NO₄S-

SMILES:

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

InChI:

InChI=1/C6H11NO4S/c7-4(6(10)11)1-2-12-3-5(8)9/h4H,1-3,7H2,(H,8,9)(H,10,11)/p-1/t4-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=24.0115 kcal/mol

Physical Properties
Molecular Weight: 192.215 g/mol	logS: -0.96374	SlogP: -3.78	Reactive groups: 0

Topological Properties
Globularity: 0.0673773	Sterimol/B1: 2.70979	Sterimol/B2: 3.06882	Sterimol/B3: 3.2325
Sterimol/B4: 4.01259	Sterimol/L: 12.8769

Surface and Volume Properties
Accessible surface: 379.594	Positive charged surface: 197.447	Negative charged surface: 182.148	Volume: 160.125
Hydrophobic surface: 109.881	Hydrophilic surface: 269.713

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 4	Basic groups: 1
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:

MMs02844499
PUBCHEM-ZINC02002698