MMsINC Database Search


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MMsINC code: MMs00115100

Type: Neutral
Formula: C₁₂H₁₆N₄O₃S

SMILES:

S(=O)(=O)(NC(=O)C)c1ccc(N=NN2CCCC2)cc1

InChI:

InChI=1/C12H16N4O3S/c1-10(17)14-20(18,19)12-6-4-11(5-7-12)13-15-16-8-2-3-9-16/h4-7H,2-3,8-9H2,1H3,(H,14,17)/b15-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=18.1976 kcal/mol

Physical Properties
Molecular Weight: 296.351 g/mol	logS: -2.21161	SlogP: 1.6059	Reactive groups: 0

Topological Properties
Globularity: 0.0559914	Sterimol/B1: 2.48352	Sterimol/B2: 2.53561	Sterimol/B3: 5.2638
Sterimol/B4: 6.22001	Sterimol/L: 16.3328

Surface and Volume Properties
Accessible surface: 534.906	Positive charged surface: 335.342	Negative charged surface: 199.564	Volume: 261.875
Hydrophobic surface: 425.683	Hydrophilic surface: 109.223

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.