MMsINC Database Search


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MMsINC code: MMs01361864

Type: Neutral
Formula: C₁₃H₂₀N₂O₂S

SMILES:

S(=O)(=O)(Nc1ccc(N2CCCCC2)cc1)CC

InChI:

InChI=1/C13H20N2O2S/c1-2-18(16,17)14-12-6-8-13(9-7-12)15-10-4-3-5-11-15/h6-9,14H,2-5,10-11H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.7554 kcal/mol

Physical Properties
Molecular Weight: 268.381 g/mol	logS: -2.23163	SlogP: 2.4385	Reactive groups: 0

Topological Properties
Globularity: 0.0889887	Sterimol/B1: 2.34738	Sterimol/B2: 3.65083	Sterimol/B3: 3.76386
Sterimol/B4: 5.45925	Sterimol/L: 15.4184

Surface and Volume Properties
Accessible surface: 491.168	Positive charged surface: 331.05	Negative charged surface: 160.119	Volume: 255.625
Hydrophobic surface: 372.358	Hydrophilic surface: 118.81

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

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.