MMsINC Database Search


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MMsINC code: MMs00836489

Type: Neutral
Formula: C₁₄H₂₁NO₂S

SMILES:

S(=O)(=O)(N1CCCCC1CC)c1ccc(cc1)C

InChI:

InChI=1/C14H21NO2S/c1-3-13-6-4-5-11-15(13)18(16,17)14-9-7-12(2)8-10-14/h7-10,13H,3-6,11H2,1-2H3/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.8672 kcal/mol

Physical Properties
Molecular Weight: 267.393 g/mol	logS: -3.05549	SlogP: 2.94822	Reactive groups: 0

Topological Properties
Globularity: 0.104057	Sterimol/B1: 2.34077	Sterimol/B2: 3.15885	Sterimol/B3: 4.39506
Sterimol/B4: 7.35646	Sterimol/L: 13.9125

Surface and Volume Properties
Accessible surface: 476.056	Positive charged surface: 307.342	Negative charged surface: 168.714	Volume: 261.375
Hydrophobic surface: 408.528	Hydrophilic surface: 67.528

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.