MMsINC Database Search


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MMsINC code: MMs00279918

Type: Neutral
Formula: C₁₃H₁₉NO₂S

SMILES:

S(=O)(=O)(N1CCC(CC1)Cc1ccccc1)C

InChI:

InChI=1/C13H19NO2S/c1-17(15,16)14-9-7-13(8-10-14)11-12-5-3-2-4-6-12/h2-6,13H,7-11H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.7583 kcal/mol

Physical Properties
Molecular Weight: 253.366 g/mol	logS: -2.24611	SlogP: 1.90067	Reactive groups: 0

Topological Properties
Globularity: 0.104459	Sterimol/B1: 2.67394	Sterimol/B2: 2.92169	Sterimol/B3: 4.23498
Sterimol/B4: 5.23001	Sterimol/L: 14.4824

Surface and Volume Properties
Accessible surface: 468.948	Positive charged surface: 294.242	Negative charged surface: 174.706	Volume: 245.375
Hydrophobic surface: 406.985	Hydrophilic surface: 61.963

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.