MMsINC Database Search


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MMsINC code: MMs00104319

Type: Neutral
Formula: C₁₇H₂₀N₂O₂S

SMILES:

S(=O)(=O)(Nc1cccnc1)c1ccc(cc1)C1CCCCC1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.6337 kcal/mol

Physical Properties
Molecular Weight: 316.425 g/mol	logS: -4.73656	SlogP: 3.9301	Reactive groups: 0

Topological Properties
Globularity: 0.102248	Sterimol/B1: 2.49531	Sterimol/B2: 3.10278	Sterimol/B3: 4.37273
Sterimol/B4: 7.66805	Sterimol/L: 14.4207

Surface and Volume Properties
Accessible surface: 542.777	Positive charged surface: 364.106	Negative charged surface: 178.671	Volume: 300.125
Hydrophobic surface: 446.908	Hydrophilic surface: 95.869

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.