MMsINC Database Search


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MMsINC code: MMs01214221

Type: Neutral
Formula: C₁₉H₂₈N₂O₂S

SMILES:

S1CC(=O)N(CCC(=O)NC(C)C)C1c1ccc(cc1)C(C)(C)C

InChI:

InChI=1/C19H28N2O2S/c1-13(2)20-16(22)10-11-21-17(23)12-24-18(21)14-6-8-15(9-7-14)19(3,4)5/h6-9,13,18H,10-12H2,1-5H3,(H,20,22)/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.1191 kcal/mol

Physical Properties
Molecular Weight: 348.511 g/mol	logS: -5.17496	SlogP: 3.5683	Reactive groups: 0

Topological Properties
Globularity: 0.099257	Sterimol/B1: 2.51357	Sterimol/B2: 3.49517	Sterimol/B3: 5.31685
Sterimol/B4: 8.84821	Sterimol/L: 15.6571

Surface and Volume Properties
Accessible surface: 641.365	Positive charged surface: 422.556	Negative charged surface: 218.809	Volume: 353
Hydrophobic surface: 434.02	Hydrophilic surface: 207.345

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

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.