MMsINC Database Search


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MMsINC code: MMs02646012

Type: Neutral
Formula: C₁₉H₂₈N₂O₂S

SMILES:

S1CC(N(C(=O)C(C)C)C1CC(C)C)C(=O)Nc1ccc(cc1)C

InChI:

InChI=1/C19H28N2O2S/c1-12(2)10-17-21(19(23)13(3)4)16(11-24-17)18(22)20-15-8-6-14(5)7-9-15/h6-9,12-13,16-17H,10-11H2,1-5H3,(H,20,22)/t16-,17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.507 kcal/mol

Physical Properties
Molecular Weight: 348.511 g/mol	logS: -5.11924	SlogP: 3.90572	Reactive groups: 0

Topological Properties
Globularity: 0.0765584	Sterimol/B1: 3.58783	Sterimol/B2: 3.90637	Sterimol/B3: 4.13902
Sterimol/B4: 6.23307	Sterimol/L: 17.9469

Surface and Volume Properties
Accessible surface: 606.853	Positive charged surface: 386.323	Negative charged surface: 220.53	Volume: 350
Hydrophobic surface: 462.097	Hydrophilic surface: 144.756

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.