MMsINC Database Search


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MMsINC code: MMs00269295

Type: Neutral
Formula: C₁₆H₂₂N₂O₂S

SMILES:

S(=O)(=O)(NCCCC)c1c2c(ccc1)c(N(C)C)ccc2

InChI:

InChI=1/C16H22N2O2S/c1-4-5-12-17-21(19,20)16-11-7-8-13-14(16)9-6-10-15(13)18(2)3/h6-11,17H,4-5,12H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.4943 kcal/mol

Physical Properties
Molecular Weight: 306.43 g/mol	logS: -4.07235	SlogP: 2.9842	Reactive groups: 0

Topological Properties
Globularity: 0.139285	Sterimol/B1: 2.35506	Sterimol/B2: 3.38293	Sterimol/B3: 5.16184
Sterimol/B4: 7.03845	Sterimol/L: 15.7355

Surface and Volume Properties
Accessible surface: 553.306	Positive charged surface: 379.63	Negative charged surface: 167.587	Volume: 297.875
Hydrophobic surface: 455.978	Hydrophilic surface: 97.328

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.