MMsINC Database Search


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MMsINC code: MMs01319618

Type: Neutral
Formula: C₁₆H₂₄N₂O₃S

SMILES:

S(=O)(=O)(NNC(C)=C1CCCCC1)c1ccc(OCC)cc1

InChI:

InChI=1/C16H24N2O3S/c1-3-21-15-9-11-16(12-10-15)22(19,20)18-17-13(2)14-7-5-4-6-8-14/h9-12,17-18H,3-8H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.452 kcal/mol

Physical Properties
Molecular Weight: 324.445 g/mol	logS: -3.62704	SlogP: 3.1063	Reactive groups: 0

Topological Properties
Globularity: 0.0524034	Sterimol/B1: 2.88633	Sterimol/B2: 3.13715	Sterimol/B3: 3.88738
Sterimol/B4: 8.49762	Sterimol/L: 16.2469

Surface and Volume Properties
Accessible surface: 583.96	Positive charged surface: 378.358	Negative charged surface: 205.602	Volume: 311.25
Hydrophobic surface: 465.432	Hydrophilic surface: 118.528

Pharmacophoric Properties
Hydrogen bond donors: 2	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.