MMsINC Database Search


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MMsINC code: MMs01908015

Type: Neutral
Formula: C₁₅H₁₃N₅O₄S

SMILES:

S(O)(=O)(=O)c1cc(N=N\C(=N/Nc2oc3c(n2)cccc3)\C)ccc1

InChI:

InChI=1/C15H13N5O4S/c1-10(17-19-11-5-4-6-12(9-11)25(21,22)23)18-20-15-16-13-7-2-3-8-14(13)24-15/h2-9H,1H3,(H,16,20)(H,21,22,23)/b18-10+,19-17+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.3082 kcal/mol

Physical Properties
Molecular Weight: 359.366 g/mol	logS: -4.74623	SlogP: 3.038	Reactive groups: 0

Topological Properties
Globularity: 0.00798009	Sterimol/B1: 2.08536	Sterimol/B2: 2.70177	Sterimol/B3: 2.88622
Sterimol/B4: 9.51815	Sterimol/L: 17.6506

Surface and Volume Properties
Accessible surface: 613.685	Positive charged surface: 307.077	Negative charged surface: 306.607	Volume: 300.375
Hydrophobic surface: 401.172	Hydrophilic surface: 212.513

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 7	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

MMs01908016
IBS-ZINC04936094