MMsINC Database Search


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MMsINC code: MMs00114795

Type: Neutral
Formula: C₁₃H₁₉NO₂S

SMILES:

S(=O)(=O)(N1CC(CC(C1)C)C)c1ccccc1

InChI:

InChI=1/C13H19NO2S/c1-11-8-12(2)10-14(9-11)17(15,16)13-6-4-3-5-7-13/h3-7,11-12H,8-10H2,1-2H3/t11-,12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=25.9246 kcal/mol

Physical Properties
Molecular Weight: 253.366 g/mol	logS: -2.45613	SlogP: 2.3532	Reactive groups: 0

Topological Properties
Globularity: 0.100346	Sterimol/B1: 2.37479	Sterimol/B2: 2.57596	Sterimol/B3: 4.44073
Sterimol/B4: 7.3741	Sterimol/L: 12.7626

Surface and Volume Properties
Accessible surface: 465.746	Positive charged surface: 289.527	Negative charged surface: 176.219	Volume: 246.25
Hydrophobic surface: 370.101	Hydrophilic surface: 95.645

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.