MMsINC Database Search


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MMsINC code: MMs03201960

Type: Ionized
Formula: C₄H₈NO₅S₂-

SMILES:

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

InChI:

InChI=1/C4H9NO5S2/c5-3(4(6)7)1-2-11-12(8,9)10/h3H,1-2,5H2,(H,6,7)(H,8,9,10)/p-1/t3-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-2.90631 kcal/mol

Physical Properties
Molecular Weight: 214.242 g/mol	logS: -0.91144	SlogP: -3.0697	Reactive groups: 0

Topological Properties
Globularity: 0.0823957	Sterimol/B1: 2.57562	Sterimol/B2: 2.91604	Sterimol/B3: 3.54666
Sterimol/B4: 4.13393	Sterimol/L: 12.4798

Surface and Volume Properties
Accessible surface: 364.257	Positive charged surface: 148.114	Negative charged surface: 216.143	Volume: 154.5
Hydrophobic surface: 65.4065	Hydrophilic surface: 298.8505

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 5	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:

MMs03201959
PUBCHEM-ZINC05113841