MMsINC Database Search


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MMsINC code: MMs00265534

Type: Ionized
Formula: C₇H₁₂NO₄S-

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)/p-1/t5-,6-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.8619 kcal/mol

Physical Properties
Molecular Weight: 206.242 g/mol	logS: -0.40276	SlogP: -2.0985	Reactive groups: 0

Topological Properties
Globularity: 0.168847	Sterimol/B1: 2.53128	Sterimol/B2: 2.92721	Sterimol/B3: 4.47786
Sterimol/B4: 4.70715	Sterimol/L: 10.7862

Surface and Volume Properties
Accessible surface: 378.854	Positive charged surface: 198.43	Negative charged surface: 180.424	Volume: 172.125
Hydrophobic surface: 194.55	Hydrophilic surface: 184.304

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 2	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

search links for this molecule:

Parent related molecule:

MMs00265533
ASINEX-ZINC02217167