MMsINC Database Search


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MMsINC code: MMs00757091

Type: Tautomer
Formula: C₁₆H₁₁N₃O₃S

SMILES:

S1\C(=C\c2cc(N=Nc3ccccc3)ccc2O)\C(=O)NC1=O

InChI:

InChI=1/C16H11N3O3S/c20-13-7-6-12(19-18-11-4-2-1-3-5-11)8-10(13)9-14-15(21)17-16(22)23-14/h1-9,20H,(H,17,21,22)/b14-9+,19-18-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=123.519 kcal/mol

Physical Properties
Molecular Weight: 325.348 g/mol	logS: -4.62151	SlogP: 4.1315	Reactive groups: 0

Topological Properties
Globularity: 0.0581714	Sterimol/B1: 2.67822	Sterimol/B2: 3.90048	Sterimol/B3: 4.28736
Sterimol/B4: 4.77527	Sterimol/L: 16.6351

Surface and Volume Properties
Accessible surface: 515.157	Positive charged surface: 249.381	Negative charged surface: 265.777	Volume: 276.125
Hydrophobic surface: 306.728	Hydrophilic surface: 208.429

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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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Parent related molecule:

MMs00757090
CHEMBRIDGE-ZINC03900301