MMsINC Database Search


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MMsINC code: MMs02389646

Type: Neutral
Formula: C₁₆H₁₃N₃O₄S

SMILES:

S(O)(=O)(=O)c1cc2c(ccc(N)c2)c(O)c1N=Nc1ccccc1

InChI:

InChI=1/C16H13N3O4S/c17-11-6-7-13-10(8-11)9-14(24(21,22)23)15(16(13)20)19-18-12-4-2-1-3-5-12/h1-9,20H,17H2,(H,21,22,23)/b19-18+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.0043 kcal/mol

Physical Properties
Molecular Weight: 343.363 g/mol	logS: -4.56456	SlogP: 3.224	Reactive groups: 0

Topological Properties
Globularity: 0.00720155	Sterimol/B1: 2.46369	Sterimol/B2: 3.3459	Sterimol/B3: 3.81963
Sterimol/B4: 7.01519	Sterimol/L: 16.9264

Surface and Volume Properties
Accessible surface: 546.535	Positive charged surface: 274.985	Negative charged surface: 260.479	Volume: 288.5
Hydrophobic surface: 349.723	Hydrophilic surface: 196.812

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 6	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

MMs02389647
NCID-ZINC04523151