MMsINC Database Search


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MMsINC code: MMs03495273

Type: Ionized
Formula: C₆H₁₀NO₄S-

SMILES:

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

InChI:

InChI=1/C6H11NO4S/c1-3(5(8)9)12-2-4(7)6(10)11/h3-4H,2,7H2,1H3,(H,8,9)(H,10,11)/p-1/t3-,4-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-2.26039 kcal/mol

Physical Properties
Molecular Weight: 192.215 g/mol	logS: -1.08918	SlogP: -3.7816	Reactive groups: 0

Topological Properties
Globularity: 0.0872372	Sterimol/B1: 2.83451	Sterimol/B2: 3.09386	Sterimol/B3: 3.12853
Sterimol/B4: 4.45814	Sterimol/L: 10.9661

Surface and Volume Properties
Accessible surface: 348.893	Positive charged surface: 194.061	Negative charged surface: 154.832	Volume: 158.875
Hydrophobic surface: 116.917	Hydrophilic surface: 231.976

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	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

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Parent related molecule:

MMs03495272
PUBCHEM-ZINC06020176