MMsINC Database Search


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MMsINC code: MMs02019461

Type: Neutral
Formula: C₁₂H₁₉NO₂S

SMILES:

S(=O)(=O)(N(C)C)c1ccc(cc1)C(C)(C)C

InChI:

InChI=1/C12H19NO2S/c1-12(2,3)10-6-8-11(9-7-10)16(14,15)13(4)5/h6-9H,1-5H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.9993 kcal/mol

Physical Properties
Molecular Weight: 241.355 g/mol	logS: -3.31802	SlogP: 2.2344	Reactive groups: 0

Topological Properties
Globularity: 0.114536	Sterimol/B1: 2.83818	Sterimol/B2: 2.89631	Sterimol/B3: 4.33999
Sterimol/B4: 4.68016	Sterimol/L: 13.0098

Surface and Volume Properties
Accessible surface: 460.573	Positive charged surface: 308.39	Negative charged surface: 152.183	Volume: 239.5
Hydrophobic surface: 349.251	Hydrophilic surface: 111.322

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.