MMsINC Database Search


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MMsINC code: MMs02998068

Type: Neutral
Formula: C₁₃H₁₉NO₂S

SMILES:

S(=O)(=O)(N1CC(CC1)CC)c1ccc(cc1)C

InChI:

InChI=1/C13H19NO2S/c1-3-12-8-9-14(10-12)17(15,16)13-6-4-11(2)5-7-13/h4-7,12H,3,8-10H2,1-2H3/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.1238 kcal/mol

Physical Properties
Molecular Weight: 253.366 g/mol	logS: -3.04173	SlogP: 2.41562	Reactive groups: 0

Topological Properties
Globularity: 0.103562	Sterimol/B1: 2.60302	Sterimol/B2: 2.70197	Sterimol/B3: 5.3824
Sterimol/B4: 5.52972	Sterimol/L: 15.2995

Surface and Volume Properties
Accessible surface: 478.542	Positive charged surface: 308.447	Negative charged surface: 170.095	Volume: 249.125
Hydrophobic surface: 400.003	Hydrophilic surface: 78.539

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.