MMsINC Database Search


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MMsINC code: MMs02880763

Type: Ionized
Formula: C₁₁H₂₃N₂O₃S+

SMILES:

S(CCC(NC(=O)C([NH3+])CCC)C(OC)=O)C

InChI:

InChI=1/C11H22N2O3S/c1-4-5-8(12)10(14)13-9(6-7-17-3)11(15)16-2/h8-9H,4-7,12H2,1-3H3,(H,13,14)/p+1/t8-,9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.2548 kcal/mol

Physical Properties
Molecular Weight: 263.382 g/mol	logS: -2.0761	SlogP: -0.1921	Reactive groups: 0

Topological Properties
Globularity: 0.0637549	Sterimol/B1: 2.8775	Sterimol/B2: 3.5336	Sterimol/B3: 5.87089
Sterimol/B4: 6.0443	Sterimol/L: 14.5451

Surface and Volume Properties
Accessible surface: 544	Positive charged surface: 401.731	Negative charged surface: 142.269	Volume: 265.125
Hydrophobic surface: 361.753	Hydrophilic surface: 182.247

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	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:

MMs02880762
PUBCHEM-ZINC02172700