MMsINC Database Search


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MMsINC code: MMs02869406

Type: Neutral
Formula: C₁₁H₁₇NO₂S

SMILES:

S(=O)(=O)(NC(CC)C)c1ccc(cc1)C

InChI:

InChI=1/C11H17NO2S/c1-4-10(3)12-15(13,14)11-7-5-9(2)6-8-11/h5-8,10,12H,4H2,1-3H3/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=6.96009 kcal/mol

Physical Properties
Molecular Weight: 227.328 g/mol	logS: -2.55297	SlogP: 2.07182	Reactive groups: 0

Topological Properties
Globularity: 0.110977	Sterimol/B1: 3.26021	Sterimol/B2: 3.91609	Sterimol/B3: 3.95923
Sterimol/B4: 4.87113	Sterimol/L: 13.8915

Surface and Volume Properties
Accessible surface: 435.687	Positive charged surface: 258.095	Negative charged surface: 177.591	Volume: 223.625
Hydrophobic surface: 324.744	Hydrophilic surface: 110.943

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.