MMsINC Database Search


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MMsINC code: MMs01288805

Type: Neutral
Formula: C₁₂H₁₉NO₃S

SMILES:

S(=O)(=O)(NCCCC)c1ccc(OCC)cc1

InChI:

InChI=1/C12H19NO3S/c1-3-5-10-13-17(14,15)12-8-6-11(7-9-12)16-4-2/h6-9,13H,3-5,10H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=10.6439 kcal/mol

Physical Properties
Molecular Weight: 257.354 g/mol	logS: -2.64465	SlogP: 2.1637	Reactive groups: 0

Topological Properties
Globularity: 0.0643934	Sterimol/B1: 2.52039	Sterimol/B2: 2.99905	Sterimol/B3: 4.39591
Sterimol/B4: 7.57654	Sterimol/L: 15.8453

Surface and Volume Properties
Accessible surface: 513.409	Positive charged surface: 334.081	Negative charged surface: 179.328	Volume: 246.25
Hydrophobic surface: 375.399	Hydrophilic surface: 138.01

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.