MMsINC Database Search


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MMsINC code: MMs02524324

Type: Neutral
Formula: C₁₂H₁₉NO₃S

SMILES:

S(=O)(=O)(NCCCOCC)Cc1ccccc1

InChI:

InChI=1/C12H19NO3S/c1-2-16-10-6-9-13-17(14,15)11-12-7-4-3-5-8-12/h3-5,7-8,13H,2,6,9-11H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=18.6599 kcal/mol

Physical Properties
Molecular Weight: 257.354 g/mol	logS: -1.83852	SlogP: 1.799	Reactive groups: 0

Topological Properties
Globularity: 0.0292174	Sterimol/B1: 2.71399	Sterimol/B2: 3.91613	Sterimol/B3: 4.03032
Sterimol/B4: 4.19296	Sterimol/L: 18.1915

Surface and Volume Properties
Accessible surface: 515.467	Positive charged surface: 345.507	Negative charged surface: 169.959	Volume: 250.25
Hydrophobic surface: 407.169	Hydrophilic surface: 108.298

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.