MMsINC Database Search


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MMsINC code: MMs03462666

Type: Ionized
Formula: C₇H₁₇N₂O₂S+

SMILES:

S(C(C([NH3+])C(=O)[O-])(C)C)CC[NH3+]

InChI:

InChI=1/C7H16N2O2S/c1-7(2,12-4-3-8)5(9)6(10)11/h5H,3-4,8-9H2,1-2H3,(H,10,11)/p+1/t5-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.0336 kcal/mol

Physical Properties
Molecular Weight: 193.291 g/mol	logS: -0.82707	SlogP: -2.8995	Reactive groups: 0

Topological Properties
Globularity: 0.121906	Sterimol/B1: 2.20214	Sterimol/B2: 2.58664	Sterimol/B3: 4.09552
Sterimol/B4: 5.3711	Sterimol/L: 12.6158

Surface and Volume Properties
Accessible surface: 393.431	Positive charged surface: 287.706	Negative charged surface: 105.725	Volume: 188.125
Hydrophobic surface: 142.144	Hydrophilic surface: 251.287

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 2	Basic groups: 2
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:

MMs03462665
PUBCHEM-ZINC05962398