MMsINC Database Search


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MMsINC code: MMs02477272

Type: Ionized
Formula: C₁₁H₂₀NO₂S-

SMILES:

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

InChI:

InChI=1/C11H21NO2S/c1-3-5-6-8(4-2)10-12-9(7-15-10)11(13)14/h8-10,12H,3-7H2,1-2H3,(H,13,14)/p-1/t8-,9+,10+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.5914 kcal/mol

Physical Properties
Molecular Weight: 230.352 g/mol	logS: -3.42685	SlogP: 0.9838	Reactive groups: 0

Topological Properties
Globularity: 0.0945224	Sterimol/B1: 3.45032	Sterimol/B2: 3.91646	Sterimol/B3: 4.02286
Sterimol/B4: 5.68666	Sterimol/L: 13.8615

Surface and Volume Properties
Accessible surface: 458.014	Positive charged surface: 306.944	Negative charged surface: 151.07	Volume: 233.375
Hydrophobic surface: 293.337	Hydrophilic surface: 164.677

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 2	Basic groups: 0
Chiral centers: 3

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:

MMs02477271
NCID-ZINC05575029