MMsINC Database Search


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MMsINC code: MMs00280506

Type: Neutral
Formula: C₁₃H₁₉NO₂S

SMILES:

S(=O)(=O)(N1CC(CCC1)C)Cc1ccccc1

InChI:

InChI=1/C13H19NO2S/c1-12-6-5-9-14(10-12)17(15,16)11-13-7-3-2-4-8-13/h2-4,7-8,12H,5-6,9-11H2,1H3/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.5406 kcal/mol

Physical Properties
Molecular Weight: 253.366 g/mol	logS: -2.1984	SlogP: 2.5147	Reactive groups: 0

Topological Properties
Globularity: 0.0755181	Sterimol/B1: 2.42917	Sterimol/B2: 2.6087	Sterimol/B3: 4.12445
Sterimol/B4: 6.05286	Sterimol/L: 13.9751

Surface and Volume Properties
Accessible surface: 469.062	Positive charged surface: 304.772	Negative charged surface: 164.291	Volume: 246
Hydrophobic surface: 397.74	Hydrophilic surface: 71.322

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

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.