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MMsINC code: MMs00004929

Type: Neutral
Formula: C₇H₁₃NO₃S

SMILES:

SC(C(NC(=O)C)C(O)=O)(C)C

InChI:

InChI=1/C7H13NO3S/c1-4(9)8-5(6(10)11)7(2,3)12/h5,12H,1-3H3,(H,8,9)(H,10,11)/t5-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.498 kcal/mol

Physical Properties
Molecular Weight: 191.251 g/mol	logS: -1.40919	SlogP: 0.2841	Reactive groups: 1

Topological Properties
Globularity: 0.208261	Sterimol/B1: 3.14608	Sterimol/B2: 3.41343	Sterimol/B3: 3.574
Sterimol/B4: 5.1443	Sterimol/L: 10.9822

Surface and Volume Properties
Accessible surface: 370.01	Positive charged surface: 213.779	Negative charged surface: 156.231	Volume: 175.875
Hydrophobic surface: 189.951	Hydrophilic surface: 180.059

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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

MMs00004930
ACROSORGANICS-ZINC00154544