MMsINC Database Search


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MMsINC code: MMs02158477

Type: Neutral
Formula: C₁₄H₂₁NO₂S

SMILES:

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

InChI:

InChI=1/C14H21NO2S/c1-5-6-11-15(12(2)3)18(16,17)14-9-7-13(4)8-10-14/h5,7-10,12H,1,6,11H2,2-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.7513 kcal/mol

Physical Properties
Molecular Weight: 267.393 g/mol	logS: -3.11838	SlogP: 2.97022	Reactive groups: 0

Topological Properties
Globularity: 0.110821	Sterimol/B1: 2.89639	Sterimol/B2: 4.39536	Sterimol/B3: 4.95103
Sterimol/B4: 5.6631	Sterimol/L: 14.0351

Surface and Volume Properties
Accessible surface: 504.23	Positive charged surface: 288.501	Negative charged surface: 215.729	Volume: 272
Hydrophobic surface: 369.35	Hydrophilic surface: 134.88

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.