MMsINC Database Search


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MMsINC code: MMs03160410

Type: Neutral
Formula: C₁₂H₁₉NO₃S

SMILES:

S(=O)(=O)(N(CC)CC)c1ccc(OCC)cc1

InChI:

InChI=1/C12H19NO3S/c1-4-13(5-2)17(14,15)12-9-7-11(8-10-12)16-6-3/h7-10H,4-6H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.2349 kcal/mol

Physical Properties
Molecular Weight: 257.354 g/mol	logS: -2.33045	SlogP: 2.1158	Reactive groups: 0

Topological Properties
Globularity: 0.07864	Sterimol/B1: 2.48166	Sterimol/B2: 2.56605	Sterimol/B3: 5.11059
Sterimol/B4: 6.38409	Sterimol/L: 14.9348

Surface and Volume Properties
Accessible surface: 482.006	Positive charged surface: 308.956	Negative charged surface: 173.05	Volume: 250
Hydrophobic surface: 355.885	Hydrophilic surface: 126.121

Pharmacophoric Properties
Hydrogen bond donors: 0	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.