MMsINC Database Search


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MMsINC code: MMs03007088

Type: Neutral
Formula: C₁₂H₁₇NO₂S

SMILES:

S(=O)(=O)(N1CCCCC1C)c1ccccc1

InChI:

InChI=1/C12H17NO2S/c1-11-7-5-6-10-13(11)16(14,15)12-8-3-2-4-9-12/h2-4,8-9,11H,5-7,10H2,1H3/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.5856 kcal/mol

Physical Properties
Molecular Weight: 239.339 g/mol	logS: -2.3798	SlogP: 2.2497	Reactive groups: 0

Topological Properties
Globularity: 0.114762	Sterimol/B1: 2.37681	Sterimol/B2: 3.58786	Sterimol/B3: 3.69177
Sterimol/B4: 6.03361	Sterimol/L: 12.7868

Surface and Volume Properties
Accessible surface: 432.535	Positive charged surface: 264.345	Negative charged surface: 168.19	Volume: 226.75
Hydrophobic surface: 371.182	Hydrophilic surface: 61.353

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.