MMsINC Database Search


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MMsINC code: MMs03210413

Type: Ionized
Formula: C₈H₁₆NO₂S-

SMILES:

[S-]CC([NH2+]C(CCC)C)C(=O)[O-]

InChI:

InChI=1/C8H17NO2S/c1-3-4-6(2)9-7(5-12)8(10)11/h6-7,9,12H,3-5H2,1-2H3,(H,10,11)/p-1/t6-,7-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=8.67681 kcal/mol

Physical Properties
Molecular Weight: 190.287 g/mol	logS: -2.08305	SlogP: -1.5962	Reactive groups: 0

Topological Properties
Globularity: 0.116026	Sterimol/B1: 3.34151	Sterimol/B2: 3.36394	Sterimol/B3: 4.53513
Sterimol/B4: 5.05527	Sterimol/L: 11.838

Surface and Volume Properties
Accessible surface: 394.999	Positive charged surface: 226.043	Negative charged surface: 168.956	Volume: 190
Hydrophobic surface: 221.343	Hydrophilic surface: 173.656

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 3	Basic groups: 1
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:

MMs03210412
PUBCHEM-ZINC05138416