MMsINC Database Search


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MMsINC code: MMs01377279

Type: Ionized
Formula: C₇H₁₄NO₄S-

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)/p-1/t6-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=11.2688 kcal/mol

Physical Properties
Molecular Weight: 208.258 g/mol	logS: -1.21471	SlogP: -1.2998	Reactive groups: 0

Topological Properties
Globularity: 0.240309	Sterimol/B1: 2.13014	Sterimol/B2: 3.30859	Sterimol/B3: 4.62659
Sterimol/B4: 5.9321	Sterimol/L: 10.4966

Surface and Volume Properties
Accessible surface: 385.995	Positive charged surface: 196.856	Negative charged surface: 189.139	Volume: 183.625
Hydrophobic surface: 189.495	Hydrophilic surface: 196.5

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 2	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

search links for this molecule:

Parent related molecule:

MMs01377278
ENAMINE-ZINC03331913