MMsINC Database Search


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MMsINC code: MMs00290780

Type: Neutral
Formula: C₈H₁₅NO₄S

SMILES:

S1(=O)(=O)CC(NC(CC)C(O)=O)CC1

InChI:

InChI=1/C8H15NO4S/c1-2-7(8(10)11)9-6-3-4-14(12,13)5-6/h6-7,9H,2-5H2,1H3,(H,10,11)/t6-,7+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.1369 kcal/mol

Physical Properties
Molecular Weight: 221.277 g/mol	logS: -0.34408	SlogP: -0.3737	Reactive groups: 0

Topological Properties
Globularity: 0.0986803	Sterimol/B1: 2.03363	Sterimol/B2: 3.10291	Sterimol/B3: 3.20264
Sterimol/B4: 6.60513	Sterimol/L: 11.3123

Surface and Volume Properties
Accessible surface: 400.141	Positive charged surface: 241.801	Negative charged surface: 158.34	Volume: 190.5
Hydrophobic surface: 218.238	Hydrophilic surface: 181.903

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
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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Ions/Tautomers related molecules: no related molecules available.