MMsINC Database Search


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MMsINC code: MMs00289060

Type: Ionized
Formula: C₈H₁₄NO₂S-

SMILES:

S1CC(NC1CCCC)C(=O)[O-]

InChI:

InChI=1/C8H15NO2S/c1-2-3-4-7-9-6(5-12-7)8(10)11/h6-7,9H,2-5H2,1H3,(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)=25.2668 kcal/mol

Physical Properties
Molecular Weight: 188.271 g/mol	logS: -2.19464	SlogP: -0.0424	Reactive groups: 0

Topological Properties
Globularity: 0.0675426	Sterimol/B1: 3.00499	Sterimol/B2: 3.2212	Sterimol/B3: 3.54579
Sterimol/B4: 3.80929	Sterimol/L: 13.873

Surface and Volume Properties
Accessible surface: 393.756	Positive charged surface: 248.234	Negative charged surface: 145.522	Volume: 181.125
Hydrophobic surface: 234.411	Hydrophilic surface: 159.345

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:

MMs00289059
ASINEX-ZINC03584671