MMsINC Database Search


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MMsINC code: MMs00482624

Type: Ionized
Formula: C₆H₁₀NO₃S-

SMILES:

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

InChI:

InChI=1/C6H11NO3S/c1-11-3-2-5(6(9)10)7-4-8/h4-5H,2-3H2,1H3,(H,7,8)(H,9,10)/p-1/t5-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=19.0622 kcal/mol

Physical Properties
Molecular Weight: 176.216 g/mol	logS: -1.10933	SlogP: -1.396	Reactive groups: 0

Topological Properties
Globularity: 0.0941947	Sterimol/B1: 2.78308	Sterimol/B2: 3.00475	Sterimol/B3: 4.03898
Sterimol/B4: 4.5878	Sterimol/L: 11.5045

Surface and Volume Properties
Accessible surface: 362.786	Positive charged surface: 201.662	Negative charged surface: 161.124	Volume: 157.75
Hydrophobic surface: 166.226	Hydrophilic surface: 196.56

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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:

MMs00482623
BACHEM-ZINC01742333