MMsINC Database Search


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MMsINC code: MMs03332923

Type: Neutral
Formula: C₁₂H₁₉NO₂S

SMILES:

S(=O)(=O)(NCCCC(C)C)c1ccccc1

InChI:

InChI=1/C12H19NO2S/c1-11(2)7-6-10-13-16(14,15)12-8-4-3-5-9-12/h3-5,8-9,11,13H,6-7,10H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=7.54201 kcal/mol

Physical Properties
Molecular Weight: 241.355 g/mol	logS: -3.2975	SlogP: 2.4011	Reactive groups: 0

Topological Properties
Globularity: 0.106947	Sterimol/B1: 2.19196	Sterimol/B2: 4.3644	Sterimol/B3: 4.67015
Sterimol/B4: 5.67474	Sterimol/L: 14.1173

Surface and Volume Properties
Accessible surface: 483.624	Positive charged surface: 292.947	Negative charged surface: 190.677	Volume: 238.5
Hydrophobic surface: 360.894	Hydrophilic surface: 122.73

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

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.