MMsINC Database Search


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MMsINC code: MMs02887961

Type: Neutral
Formula: C₁₁H₁₄N₄O₂S

SMILES:

S(=O)(=O)(N(C)C)N1CCn2c3c(nc12)cccc3

InChI:

InChI=1/C11H14N4O2S/c1-13(2)18(16,17)15-8-7-14-10-6-4-3-5-9(10)12-11(14)15/h3-6H,7-8H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=18.1787 kcal/mol

Physical Properties
Molecular Weight: 266.325 g/mol	logS: -2.1356	SlogP: 0.9291	Reactive groups: 0

Topological Properties
Globularity: 0.077028	Sterimol/B1: 2.18982	Sterimol/B2: 2.78481	Sterimol/B3: 4.35304
Sterimol/B4: 6.71125	Sterimol/L: 13.7283

Surface and Volume Properties
Accessible surface: 462.675	Positive charged surface: 323.685	Negative charged surface: 138.989	Volume: 235.375
Hydrophobic surface: 381.534	Hydrophilic surface: 81.141

Pharmacophoric Properties
Hydrogen bond donors: 0	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.