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MMsINC code: MMs01377278

Type: Neutral
Formula: C₇H₁₅NO₄S

SMILES:

S(=O)(=O)(NC(CC(C)C)C(O)=O)C

InChI:

InChI=1/C7H15NO4S/c1-5(2)4-6(7(9)10)8-13(3,11)12/h5-6,8H,4H2,1-3H3,(H,9,10)/t6-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=10.1705 kcal/mol

Physical Properties
Molecular Weight: 209.266 g/mol	logS: -0.95426	SlogP: 0.0349	Reactive groups: 0

Topological Properties
Globularity: 0.272533	Sterimol/B1: 2.13956	Sterimol/B2: 3.46588	Sterimol/B3: 4.8446
Sterimol/B4: 6.23412	Sterimol/L: 10.2545

Surface and Volume Properties
Accessible surface: 386.93	Positive charged surface: 221.626	Negative charged surface: 165.304	Volume: 185.75
Hydrophobic surface: 180.546	Hydrophilic surface: 206.384

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

MMs01377279
ENAMINE-ZINC03331913