MMsINC Database Search


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MMsINC code: MMs03179910

Type: Neutral
Formula: C₁₃H₂₀N₂O₂S

SMILES:

S(=O)(=O)(NCc1ccccc1)N1CCCCCC1

InChI:

InChI=1/C13H20N2O2S/c16-18(17,15-10-6-1-2-7-11-15)14-12-13-8-4-3-5-9-13/h3-5,8-9,14H,1-2,6-7,10-12H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-2.44168 kcal/mol

Physical Properties
Molecular Weight: 268.381 g/mol	logS: -1.89569	SlogP: 2.1634	Reactive groups: 0

Topological Properties
Globularity: 0.0787975	Sterimol/B1: 3.08196	Sterimol/B2: 3.53083	Sterimol/B3: 4.24861
Sterimol/B4: 4.55639	Sterimol/L: 15.2424

Surface and Volume Properties
Accessible surface: 486.039	Positive charged surface: 310.292	Negative charged surface: 175.747	Volume: 256
Hydrophobic surface: 412.943	Hydrophilic surface: 73.096

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.