MMsINC Database Search


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MMsINC code: MMs00124806

Type: Neutral
Formula: C₁₃H₁₈N₄O₃S

SMILES:

S(=O)(=O)(NC(=O)C)c1ccc(N=NN2CCCCC2)cc1

InChI:

InChI=1/C13H18N4O3S/c1-11(18)15-21(19,20)13-7-5-12(6-8-13)14-16-17-9-3-2-4-10-17/h5-8H,2-4,9-10H2,1H3,(H,15,18)/b16-14+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=10.1243 kcal/mol

Physical Properties
Molecular Weight: 310.378 g/mol	logS: -2.41338	SlogP: 1.996	Reactive groups: 0

Topological Properties
Globularity: 0.0712472	Sterimol/B1: 2.48686	Sterimol/B2: 2.50111	Sterimol/B3: 5.11752
Sterimol/B4: 6.42686	Sterimol/L: 16.1226

Surface and Volume Properties
Accessible surface: 548.544	Positive charged surface: 348.865	Negative charged surface: 199.679	Volume: 276.625
Hydrophobic surface: 439.781	Hydrophilic surface: 108.763

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.