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MMsINC code: MMs00529910

Type: Ionized
Formula: C₁₁H₇N₄O₄S-

SMILES:

S=C1NC(=O)C(=NNc2cc(ccc2)C(=O)[O-])C(=O)N1

InChI:

InChI=1/C11H8N4O4S/c16-8-7(9(17)13-11(20)12-8)15-14-6-3-1-2-5(4-6)10(18)19/h1-4,14H,(H,18,19)(H2,12,13,16,17,20)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.7174 kcal/mol

Physical Properties
Molecular Weight: 291.267 g/mol	logS: -3.95819	SlogP: -1.6511	Reactive groups: 0

Topological Properties
Globularity: 4.09045e-08	Sterimol/B1: 2.33191	Sterimol/B2: 2.33409	Sterimol/B3: 2.52351
Sterimol/B4: 6.47817	Sterimol/L: 16.6103

Surface and Volume Properties
Accessible surface: 475.862	Positive charged surface: 195.885	Negative charged surface: 279.977	Volume: 232.75
Hydrophobic surface: 144.64	Hydrophilic surface: 331.222

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	Acid groups: 2	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:

MMs00529909
CHEMBLOCK-ZINC02186659