MMsINC Database Search


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MMsINC code: MMs00850385

Type: Neutral
Formula: C₁₆H₂₀N₂O₂S

SMILES:

S(=O)(=O)(NC1CCCCCC1)c1c2ncccc2ccc1

InChI:

InChI=1/C16H20N2O2S/c19-21(20,18-14-9-3-1-2-4-10-14)15-11-5-7-13-8-6-12-17-16(13)15/h5-8,11-12,14,18H,1-4,9-10H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.975 kcal/mol

Physical Properties
Molecular Weight: 304.414 g/mol	logS: -3.79776	SlogP: 3.2359	Reactive groups: 0

Topological Properties
Globularity: 0.226285	Sterimol/B1: 2.52022	Sterimol/B2: 3.79872	Sterimol/B3: 4.9808
Sterimol/B4: 6.90502	Sterimol/L: 12.7421

Surface and Volume Properties
Accessible surface: 503.049	Positive charged surface: 322.312	Negative charged surface: 177.618	Volume: 285.25
Hydrophobic surface: 421.46	Hydrophilic surface: 81.589

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.