MMsINC Database Search


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MMsINC code: MMs00845825

Type: Neutral
Formula: C₁₉H₂₈N₂O₂S

SMILES:

s1cccc1CC(=O)N(C)C1(CCCCC1)C(=O)NC1CCCC1

InChI:

InChI=1/C19H28N2O2S/c1-21(17(22)14-16-10-7-13-24-16)19(11-5-2-6-12-19)18(23)20-15-8-3-4-9-15/h7,10,13,15H,2-6,8-9,11-12,14H2,1H3,(H,20,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.74 kcal/mol

Physical Properties
Molecular Weight: 348.511 g/mol	logS: -3.89279	SlogP: 3.51067	Reactive groups: 0

Topological Properties
Globularity: 0.20069	Sterimol/B1: 2.12499	Sterimol/B2: 4.7262	Sterimol/B3: 5.85026
Sterimol/B4: 8.19775	Sterimol/L: 13.5141

Surface and Volume Properties
Accessible surface: 571.773	Positive charged surface: 392.349	Negative charged surface: 179.424	Volume: 344.875
Hydrophobic surface: 541.753	Hydrophilic surface: 30.02

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.