MMsINC Database Search


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MMsINC code: MMs01658656

Type: Neutral
Formula: C₁₃H₁₆N₄O₂S

SMILES:

S(=O)(=O)(N(CC)c1ccccc1)c1ccc(nc1)NN

InChI:

InChI=1/C13H16N4O2S/c1-2-17(11-6-4-3-5-7-11)20(18,19)12-8-9-13(16-14)15-10-12/h3-10H,2,14H2,1H3,(H,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.0027 kcal/mol

Physical Properties
Molecular Weight: 292.363 g/mol	logS: -2.20344	SlogP: 1.5824	Reactive groups: 0

Topological Properties
Globularity: 0.115282	Sterimol/B1: 2.15202	Sterimol/B2: 2.43824	Sterimol/B3: 5.73931
Sterimol/B4: 6.83135	Sterimol/L: 14.923

Surface and Volume Properties
Accessible surface: 496.672	Positive charged surface: 292.199	Negative charged surface: 204.473	Volume: 265.25
Hydrophobic surface: 305.382	Hydrophilic surface: 191.29

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.