MMsINC Database Search


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MMsINC code: MMs02882511

Type: Neutral
Formula: C₁₁H₁₆N₄O₃S

SMILES:

S(=O)(=O)(\N=C(\O)/CC)c1ccc(N=NN(C)C)cc1

InChI:

InChI=1/C11H16N4O3S/c1-4-11(16)13-19(17,18)10-7-5-9(6-8-10)12-14-15(2)3/h5-8H,4H2,1-3H3,(H,13,16)/b14-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.0291 kcal/mol

Physical Properties
Molecular Weight: 284.34 g/mol	logS: -1.77904	SlogP: 2.3021	Reactive groups: 0

Topological Properties
Globularity: 0.0757037	Sterimol/B1: 2.35565	Sterimol/B2: 2.85474	Sterimol/B3: 4.64173
Sterimol/B4: 6.47814	Sterimol/L: 16.0566

Surface and Volume Properties
Accessible surface: 529.562	Positive charged surface: 347.508	Negative charged surface: 182.054	Volume: 256.625
Hydrophobic surface: 410.564	Hydrophilic surface: 118.998

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 6	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.