MMsINC Database Search


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MMsINC code: MMs03179721

Type: Neutral
Formula: C₁₂H₁₉NO₃S

SMILES:

S(=O)(=O)(NCCC)c1cc(C)c(OCC)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=14.3532 kcal/mol

Physical Properties
Molecular Weight: 257.354 g/mol	logS: -2.2899	SlogP: 2.08202	Reactive groups: 0

Topological Properties
Globularity: 0.119441	Sterimol/B1: 2.22592	Sterimol/B2: 2.59034	Sterimol/B3: 5.50803
Sterimol/B4: 6.61015	Sterimol/L: 14.9432

Surface and Volume Properties
Accessible surface: 506.565	Positive charged surface: 331.578	Negative charged surface: 174.986	Volume: 248.5
Hydrophobic surface: 376.897	Hydrophilic surface: 129.668

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.