MMsINC Database Search


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MMsINC code: MMs01571792

Type: Neutral
Formula: C₁₅H₂₂N₂O₃S

SMILES:

S(=O)(=O)(N1CC(CC(C1)C)C)c1cc(ccc1)C(=O)NC

InChI:

InChI=1/C15H22N2O3S/c1-11-7-12(2)10-17(9-11)21(19,20)14-6-4-5-13(8-14)15(18)16-3/h4-6,8,11-12H,7,9-10H2,1-3H3,(H,16,18)/t11-,12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.296 kcal/mol

Physical Properties
Molecular Weight: 310.418 g/mol	logS: -2.60226	SlogP: 1.7128	Reactive groups: 0

Topological Properties
Globularity: 0.15605	Sterimol/B1: 2.51772	Sterimol/B2: 3.84926	Sterimol/B3: 6.35625
Sterimol/B4: 6.7192	Sterimol/L: 14.6293

Surface and Volume Properties
Accessible surface: 540.375	Positive charged surface: 364.517	Negative charged surface: 175.857	Volume: 295.375
Hydrophobic surface: 390.929	Hydrophilic surface: 149.446

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.