MMsINC Database Search


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MMsINC code: MMs00071431

Type: Neutral
Formula: C₁₄H₂₀N₄O₃S

SMILES:

S(=O)(=O)(NC(=O)C)c1ccc(N=NN2CCCCCC2)cc1

InChI:

InChI=1/C14H20N4O3S/c1-12(19)16-22(20,21)14-8-6-13(7-9-14)15-17-18-10-4-2-3-5-11-18/h6-9H,2-5,10-11H2,1H3,(H,16,19)/b17-15+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=21.7221 kcal/mol

Physical Properties
Molecular Weight: 324.405 g/mol	logS: -2.61515	SlogP: 2.3861	Reactive groups: 0

Topological Properties
Globularity: 0.0528243	Sterimol/B1: 2.27061	Sterimol/B2: 2.33731	Sterimol/B3: 5.50043
Sterimol/B4: 5.8526	Sterimol/L: 17.2039

Surface and Volume Properties
Accessible surface: 567.26	Positive charged surface: 364.96	Negative charged surface: 202.3	Volume: 293.75
Hydrophobic surface: 456.783	Hydrophilic surface: 110.477

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.