MMsINC Database Search


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MMsINC code: MMs02228243

Type: Ionized
Formula: C₉H₁₆NO₂S-

SMILES:

S1CC(NC1C(CC)CC)C(=O)[O-]

InChI:

InChI=1/C9H17NO2S/c1-3-6(4-2)8-10-7(5-13-8)9(11)12/h6-8,10H,3-5H2,1-2H3,(H,11,12)/p-1/t7-,8-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.9651 kcal/mol

Physical Properties
Molecular Weight: 202.298 g/mol	logS: -2.39641	SlogP: 0.2036	Reactive groups: 0

Topological Properties
Globularity: 0.143284	Sterimol/B1: 2.48925	Sterimol/B2: 2.80797	Sterimol/B3: 3.99779
Sterimol/B4: 5.71389	Sterimol/L: 11.8926

Surface and Volume Properties
Accessible surface: 396.868	Positive charged surface: 239.37	Negative charged surface: 157.498	Volume: 197.75
Hydrophobic surface: 221.709	Hydrophilic surface: 175.159

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:

MMs02228242
NCID-ZINC01567148