MMsINC Database Search


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MMsINC code: MMs01033808

Type: Neutral
Formula: C₁₃H₁₉NO₂S

SMILES:

s1c(ccc1C(O)=O)CNC1CCCCC1C

InChI:

InChI=1/C13H19NO2S/c1-9-4-2-3-5-11(9)14-8-10-6-7-12(17-10)13(15)16/h6-7,9,11,14H,2-5,8H2,1H3,(H,15,16)/t9-,11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=20.4142 kcal/mol

Physical Properties
Molecular Weight: 253.366 g/mol	logS: -2.72728	SlogP: 3.381	Reactive groups: 0

Topological Properties
Globularity: 0.0491819	Sterimol/B1: 2.27136	Sterimol/B2: 2.92784	Sterimol/B3: 3.43729
Sterimol/B4: 6.32118	Sterimol/L: 15.3921

Surface and Volume Properties
Accessible surface: 487.88	Positive charged surface: 306.644	Negative charged surface: 181.237	Volume: 247
Hydrophobic surface: 355.023	Hydrophilic surface: 132.857

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 0	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

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Ions/Tautomers related molecules: no related molecules available.