MMsINC Database Search


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MMsINC code: MMs02214418

Type: Neutral
Formula: C₁₆H₂₅NO₂S

SMILES:

S(=O)(=O)(NC1CCCCC1)c1ccc(cc1)C(C)(C)C

InChI:

InChI=1/C16H25NO2S/c1-16(2,3)13-9-11-15(12-10-13)20(18,19)17-14-7-5-4-6-8-14/h9-12,14,17H,4-8H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.8334 kcal/mol

Physical Properties
Molecular Weight: 295.447 g/mol	logS: -4.71358	SlogP: 3.5951	Reactive groups: 0

Topological Properties
Globularity: 0.11336	Sterimol/B1: 3.43843	Sterimol/B2: 3.7954	Sterimol/B3: 4.52845
Sterimol/B4: 5.26024	Sterimol/L: 14.5992

Surface and Volume Properties
Accessible surface: 537.807	Positive charged surface: 352.936	Negative charged surface: 184.87	Volume: 297.375
Hydrophobic surface: 407.934	Hydrophilic surface: 129.873

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.