MMsINC Database Search


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MMsINC code: MMs00918207

Type: Neutral
Formula: C₁₆H₂₀N₂O₂S

SMILES:

s1ccnc1NC(=O)c1ccc(OCCCCCC)cc1

InChI:

InChI=1/C16H20N2O2S/c1-2-3-4-5-11-20-14-8-6-13(7-9-14)15(19)18-16-17-10-12-21-16/h6-10,12H,2-5,11H2,1H3,(H,17,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.3632 kcal/mol

Physical Properties
Molecular Weight: 304.414 g/mol	logS: -4.95126	SlogP: 4.3545	Reactive groups: 0

Topological Properties
Globularity: 0.00791956	Sterimol/B1: 2.375	Sterimol/B2: 2.37573	Sterimol/B3: 3.55243
Sterimol/B4: 5.72273	Sterimol/L: 21.5594

Surface and Volume Properties
Accessible surface: 593.446	Positive charged surface: 387.469	Negative charged surface: 205.977	Volume: 298.125
Hydrophobic surface: 494.917	Hydrophilic surface: 98.529

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.