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MMsINC code: MMs00573281

Type: Ionized
Formula: C₁₆H₁₃N₄O₄S-

SMILES:

S(=O)([O-])(=[NH])c1ccc(NC(=O)CN2C=Nc3c(cccc3)C2=O)cc1

InChI:

InChI=1/C16H14N4O4S/c17-25(23,24)12-7-5-11(6-8-12)19-15(21)9-20-10-18-14-4-2-1-3-13(14)16(20)22/h1-8,10H,9H2,(H3,17,19,21,23,24)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.2478 kcal/mol

Physical Properties
Molecular Weight: 357.37 g/mol	logS: -4.22917	SlogP: 1.4125	Reactive groups: 0

Topological Properties
Globularity: 0.0693145	Sterimol/B1: 2.51642	Sterimol/B2: 3.65053	Sterimol/B3: 4.09198
Sterimol/B4: 7.3246	Sterimol/L: 17.2656

Surface and Volume Properties
Accessible surface: 570.008	Positive charged surface: 284.494	Negative charged surface: 285.513	Volume: 305.125
Hydrophobic surface: 361.443	Hydrophilic surface: 208.565

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 3	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:

MMs00573280
CHEMBLOCK-ZINC04721369