MMsINC Database Search


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MMsINC code: MMs02421030

Type: Neutral
Formula: C₁₃H₉N₇O₂S

SMILES:

S(=O)(=O)(Nc1ncccn1)c1ccc(N=NC(C#N)C#N)cc1

InChI:

InChI=1/C13H9N7O2S/c14-8-11(9-15)19-18-10-2-4-12(5-3-10)23(21,22)20-13-16-6-1-7-17-13/h1-7,11H,(H,16,17,20)/b19-18+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=10.7615 kcal/mol

Physical Properties
Molecular Weight: 327.328 g/mol	logS: -3.375	SlogP: 1.77687	Reactive groups: 0

Topological Properties
Globularity: 0.0885228	Sterimol/B1: 2.56435	Sterimol/B2: 4.14728	Sterimol/B3: 4.26667
Sterimol/B4: 8.05987	Sterimol/L: 14.5086

Surface and Volume Properties
Accessible surface: 543.037	Positive charged surface: 286.303	Negative charged surface: 256.734	Volume: 273.875
Hydrophobic surface: 270.045	Hydrophilic surface: 272.992

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 8	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.