MMsINC Database Search


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MMsINC code: MMs00848835

Type: Neutral
Formula: C₁₇H₂₀N₂O₂S

SMILES:

S(=O)(=O)(Nc1ncccc1)c1ccc(cc1)C1CCCCC1

InChI:

InChI=1/C17H20N2O2S/c20-22(21,19-17-8-4-5-13-18-17)16-11-9-15(10-12-16)14-6-2-1-3-7-14/h4-5,8-14H,1-3,6-7H2,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=25.0438 kcal/mol

Physical Properties
Molecular Weight: 316.425 g/mol	logS: -5.04782	SlogP: 3.9301	Reactive groups: 0

Topological Properties
Globularity: 0.0909564	Sterimol/B1: 2.68153	Sterimol/B2: 3.12003	Sterimol/B3: 4.53974
Sterimol/B4: 7.53571	Sterimol/L: 14.5899

Surface and Volume Properties
Accessible surface: 545.793	Positive charged surface: 347.527	Negative charged surface: 198.266	Volume: 297.625
Hydrophobic surface: 455.875	Hydrophilic surface: 89.918

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.