MMsINC Database Search


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MMsINC code: MMs03220960

Type: Neutral
Formula: C₈H₁₈N₂O₂S

SMILES:

SCCNCCCCC(N)C(O)=O

InChI:

InChI=1/C8H18N2O2S/c9-7(8(11)12)3-1-2-4-10-5-6-13/h7,10,13H,1-6,9H2,(H,11,12)/t7-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=25.3263 kcal/mol

Physical Properties
Molecular Weight: 206.31 g/mol	logS: -0.63845	SlogP: 0.088	Reactive groups: 1

Topological Properties
Globularity: 0.0387354	Sterimol/B1: 2.59189	Sterimol/B2: 3.19516	Sterimol/B3: 3.3609
Sterimol/B4: 3.66793	Sterimol/L: 16.1244

Surface and Volume Properties
Accessible surface: 456.956	Positive charged surface: 325.205	Negative charged surface: 131.752	Volume: 205
Hydrophobic surface: 238.242	Hydrophilic surface: 218.714

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.