MMsINC Database Search


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MMsINC code: MMs01391069

Type: Neutral
Formula: C₁₁H₁₅NO₂S

SMILES:

S(=O)(=O)(NCCC)\C=C\c1ccccc1

InChI:

InChI=1/C11H15NO2S/c1-2-9-12-15(13,14)10-8-11-6-4-3-5-7-11/h3-8,10,12H,2,9H2,1H3/b10-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=11.1598 kcal/mol

Physical Properties
Molecular Weight: 225.312 g/mol	logS: -1.96845	SlogP: 1.9867	Reactive groups: 0

Topological Properties
Globularity: 0.0505342	Sterimol/B1: 2.74713	Sterimol/B2: 2.89095	Sterimol/B3: 4.23794
Sterimol/B4: 6.48829	Sterimol/L: 14.4878

Surface and Volume Properties
Accessible surface: 462.016	Positive charged surface: 259.183	Negative charged surface: 202.833	Volume: 216.5
Hydrophobic surface: 351.801	Hydrophilic surface: 110.215

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.