MMsINC Database Search


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MMsINC code: MMs00326337

Type: Neutral
Formula: C₉H₁₇NO₄S

SMILES:

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

InChI:

InChI=1/C9H17NO4S/c1-6(2)8(9(11)12)10-7-3-4-15(13,14)5-7/h6-8,10H,3-5H2,1-2H3,(H,11,12)/t7-,8+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.0158 kcal/mol

Physical Properties
Molecular Weight: 235.304 g/mol	logS: -0.54585	SlogP: -0.1277	Reactive groups: 0

Topological Properties
Globularity: 0.0871482	Sterimol/B1: 1.97664	Sterimol/B2: 2.92497	Sterimol/B3: 3.4602
Sterimol/B4: 6.65052	Sterimol/L: 12.3626

Surface and Volume Properties
Accessible surface: 415.869	Positive charged surface: 257.362	Negative charged surface: 158.508	Volume: 208.5
Hydrophobic surface: 228.308	Hydrophilic surface: 187.561

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.