MMsINC Database Search


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MMsINC code: MMs03585044

Type: Neutral
Formula: C₁₃H₁₆N₅O₂S+

SMILES:

S(=O)(=O)(Nc1ncccn1)c1ccc(NC=[N+](C)C)cc1

InChI:

InChI=1/C13H15N5O2S/c1-18(2)10-16-11-4-6-12(7-5-11)21(19,20)17-13-14-8-3-9-15-13/h3-10H,1-2H3,(H,14,15,17)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=12.3429 kcal/mol

Physical Properties
Molecular Weight: 306.37 g/mol	logS: -2.61408	SlogP: 0.9897	Reactive groups: 0

Topological Properties
Globularity: 0.0639179	Sterimol/B1: 2.33391	Sterimol/B2: 4.92714	Sterimol/B3: 4.93388
Sterimol/B4: 5.59606	Sterimol/L: 14.8741

Surface and Volume Properties
Accessible surface: 529.849	Positive charged surface: 379.22	Negative charged surface: 150.629	Volume: 274.75
Hydrophobic surface: 340.368	Hydrophilic surface: 189.481

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.