MMsINC Database Search


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MMsINC code: MMs03394396

Type: Neutral
Formula: C₁₃H₁₇N₄O₂S₂+

SMILES:

s1ccnc1N(S(=O)(=O)c1ccc(NC=[N+](C)C)cc1)C

InChI:

InChI=1/C13H16N4O2S2/c1-16(2)10-15-11-4-6-12(7-5-11)21(18,19)17(3)13-14-8-9-20-13/h4-10H,1-3H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.5857 kcal/mol

Physical Properties
Molecular Weight: 325.437 g/mol	logS: -2.65643	SlogP: 1.6805	Reactive groups: 0

Topological Properties
Globularity: 0.0666315	Sterimol/B1: 2.41175	Sterimol/B2: 2.94418	Sterimol/B3: 5.02213
Sterimol/B4: 7.04183	Sterimol/L: 16.044

Surface and Volume Properties
Accessible surface: 544.538	Positive charged surface: 382.845	Negative charged surface: 161.694	Volume: 290.25
Hydrophobic surface: 402.033	Hydrophilic surface: 142.505

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 2
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.