MMsINC Database Search


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MMsINC code: MMs00845820

Type: Neutral
Formula: C₁₉H₂₈N₂O₂S

SMILES:

s1cccc1CN(C(=O)C)C1(CCCCC1)C(=O)NC1CCCC1

InChI:

InChI=1/C19H28N2O2S/c1-15(22)21(14-17-10-7-13-24-17)19(11-5-2-6-12-19)18(23)20-16-8-3-4-9-16/h7,10,13,16H,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)=214.806 kcal/mol

Physical Properties
Molecular Weight: 348.511 g/mol	logS: -3.83868	SlogP: 4.1247	Reactive groups: 0

Topological Properties
Globularity: 0.173488	Sterimol/B1: 2.08961	Sterimol/B2: 4.7735	Sterimol/B3: 5.3381
Sterimol/B4: 5.88946	Sterimol/L: 14.8575

Surface and Volume Properties
Accessible surface: 547.788	Positive charged surface: 347.218	Negative charged surface: 200.57	Volume: 339.125
Hydrophobic surface: 501.797	Hydrophilic surface: 45.991

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.