MMsINC Database Search


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MMsINC code: MMs03068681

Type: Neutral
Formula: C₁₂H₁₇NO₂S

SMILES:

s1c(ccc1CN1CCCC1C(O)=O)CC

InChI:

InChI=1/C12H17NO2S/c1-2-9-5-6-10(16-9)8-13-7-3-4-11(13)12(14)15/h5-6,11H,2-4,7-8H2,1H3,(H,14,15)/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.258 kcal/mol

Physical Properties
Molecular Weight: 239.339 g/mol	logS: -2.12638	SlogP: 2.62587	Reactive groups: 0

Topological Properties
Globularity: 0.0658541	Sterimol/B1: 3.32727	Sterimol/B2: 3.36695	Sterimol/B3: 3.98694
Sterimol/B4: 4.66996	Sterimol/L: 14.2311

Surface and Volume Properties
Accessible surface: 464.343	Positive charged surface: 316.324	Negative charged surface: 148.019	Volume: 232.125
Hydrophobic surface: 350.155	Hydrophilic surface: 114.188

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.