MMsINC Database Search


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MMsINC code: MMs00287845

Type: Neutral
Formula: C₇H₁₃NO₄S

SMILES:

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

InChI:

InChI=1/C7H13NO4S/c1-5(7(9)10)8-6-2-3-13(11,12)4-6/h5-6,8H,2-4H2,1H3,(H,9,10)/t5-,6-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.9455 kcal/mol

Physical Properties
Molecular Weight: 207.25 g/mol	logS: -0.14231	SlogP: -0.7638	Reactive groups: 0

Topological Properties
Globularity: 0.0943769	Sterimol/B1: 2.05254	Sterimol/B2: 2.70909	Sterimol/B3: 3.43788
Sterimol/B4: 5.21171	Sterimol/L: 11.8196

Surface and Volume Properties
Accessible surface: 380.797	Positive charged surface: 217.86	Negative charged surface: 162.936	Volume: 174.125
Hydrophobic surface: 180.547	Hydrophilic surface: 200.25

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.