MMsINC Database Search


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MMsINC code: MMs02196635

Type: Neutral
Formula: C₁₃H₁₉NO₂S

SMILES:

S(=O)(=O)(N1CCCCC1)CCc1ccccc1

InChI:

InChI=1/C13H19NO2S/c15-17(16,14-10-5-2-6-11-14)12-9-13-7-3-1-4-8-13/h1,3-4,7-8H,2,5-6,9-12H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=14.5354 kcal/mol

Physical Properties
Molecular Weight: 253.366 g/mol	logS: -2.0581	SlogP: 2.04477	Reactive groups: 0

Topological Properties
Globularity: 0.0771855	Sterimol/B1: 2.37282	Sterimol/B2: 3.62382	Sterimol/B3: 3.62568
Sterimol/B4: 4.80256	Sterimol/L: 15.1591

Surface and Volume Properties
Accessible surface: 485.355	Positive charged surface: 311.894	Negative charged surface: 173.461	Volume: 246
Hydrophobic surface: 433.422	Hydrophilic surface: 51.933

Pharmacophoric Properties
Hydrogen bond donors: 0	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.