MMsINC Database Search


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MMsINC code: MMs02312626

Type: Neutral
Formula: C₇H₁₃NO₄S

SMILES:

S(CC(N)C(O)=O)CCC(OC)=O

InChI:

InChI=1/C7H13NO4S/c1-12-6(9)2-3-13-4-5(8)7(10)11/h5H,2-4,8H2,1H3,(H,10,11)/t5-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.1813 kcal/mol

Physical Properties
Molecular Weight: 207.25 g/mol	logS: -0.55971	SlogP: -0.3054	Reactive groups: 1

Topological Properties
Globularity: 0.0380603	Sterimol/B1: 2.68519	Sterimol/B2: 3.2105	Sterimol/B3: 3.26203
Sterimol/B4: 3.99115	Sterimol/L: 14.9017

Surface and Volume Properties
Accessible surface: 426.726	Positive charged surface: 300.956	Negative charged surface: 125.77	Volume: 185.25
Hydrophobic surface: 210.601	Hydrophilic surface: 216.125

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	Acid groups: 0	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

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Ions/Tautomers related molecules: no related molecules available.