MMsINC Database Search


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MMsINC code: MMs03395191

Type: Neutral
Formula: C₁₇H₂₁NO₂S

SMILES:

S(=O)(=O)(NCc1ccccc1C(C)C)c1ccc(cc1)C

InChI:

InChI=1/C17H21NO2S/c1-13(2)17-7-5-4-6-15(17)12-18-21(19,20)16-10-8-14(3)9-11-16/h4-11,13,18H,12H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.6161 kcal/mol

Physical Properties
Molecular Weight: 303.426 g/mol	logS: -4.96904	SlogP: 3.86332	Reactive groups: 0

Topological Properties
Globularity: 0.135753	Sterimol/B1: 2.69275	Sterimol/B2: 3.66852	Sterimol/B3: 5.5182
Sterimol/B4: 6.35985	Sterimol/L: 15.4131

Surface and Volume Properties
Accessible surface: 547.538	Positive charged surface: 304.462	Negative charged surface: 243.077	Volume: 298
Hydrophobic surface: 433.725	Hydrophilic surface: 113.813

Pharmacophoric Properties
Hydrogen bond donors: 1	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.