MMsINC Database Search


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MMsINC code: MMs02446312

Type: Ionized
Formula: C₇H₁₂NO₂S-

SMILES:

S1CC(NC1(CC)C)C(=O)[O-]

InChI:

InChI=1/C7H13NO2S/c1-3-7(2)8-5(4-11-7)6(9)10/h5,8H,3-4H2,1-2H3,(H,9,10)/p-1/t5-,7-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.5799 kcal/mol

Physical Properties
Molecular Weight: 174.244 g/mol	logS: -1.66664	SlogP: -0.4325	Reactive groups: 0

Topological Properties
Globularity: 0.186138	Sterimol/B1: 2.3012	Sterimol/B2: 3.20881	Sterimol/B3: 3.81029
Sterimol/B4: 4.78531	Sterimol/L: 10.7146

Surface and Volume Properties
Accessible surface: 346.143	Positive charged surface: 204.62	Negative charged surface: 141.523	Volume: 161.25
Hydrophobic surface: 184.678	Hydrophilic surface: 161.465

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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:

MMs02446311
NCID-ZINC05180969