MMsINC Database Search


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MMsINC code: MMs00848122

Type: Neutral
Formula: C₁₆H₂₀N₂O₂S

SMILES:

s1c2cc(OCC)ccc2nc1C(=O)N1CCCCCC1

InChI:

InChI=1/C16H20N2O2S/c1-2-20-12-7-8-13-14(11-12)21-15(17-13)16(19)18-9-5-3-4-6-10-18/h7-8,11H,2-6,9-10H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.326 kcal/mol

Physical Properties
Molecular Weight: 304.414 g/mol	logS: -3.27546	SlogP: 3.7112	Reactive groups: 0

Topological Properties
Globularity: 0.0333598	Sterimol/B1: 3.08042	Sterimol/B2: 3.50311	Sterimol/B3: 3.82175
Sterimol/B4: 5.27375	Sterimol/L: 17.2805

Surface and Volume Properties
Accessible surface: 535.289	Positive charged surface: 358.783	Negative charged surface: 176.505	Volume: 289.75
Hydrophobic surface: 457.644	Hydrophilic surface: 77.645

Pharmacophoric Properties
Hydrogen bond donors: 0	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.