MMsINC Database Search


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MMsINC code: MMs03217373

Type: Neutral
Formula: C₁₂H₁₇N₃O₂S

SMILES:

S(=O)(=O)(NCCCCCC#N)c1ccc(N)cc1

InChI:

InChI=1/C12H17N3O2S/c13-9-3-1-2-4-10-15-18(16,17)12-7-5-11(14)6-8-12/h5-8,15H,1-4,10,14H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=11.9118 kcal/mol

Physical Properties
Molecular Weight: 267.353 g/mol	logS: -1.80834	SlogP: 1.63108	Reactive groups: 0

Topological Properties
Globularity: 0.0681229	Sterimol/B1: 2.35914	Sterimol/B2: 4.22293	Sterimol/B3: 4.90405
Sterimol/B4: 5.31666	Sterimol/L: 16.7039

Surface and Volume Properties
Accessible surface: 515.557	Positive charged surface: 323.9	Negative charged surface: 191.657	Volume: 252.25
Hydrophobic surface: 289.079	Hydrophilic surface: 226.478

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.