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IBS-ZINC02270689

MMsINC code: MMs01820010

Type: Ionized
Formula: C₂₁H₁₅N₄O₅S-

SMILES:

S(=O)(=O)(Nc1nc2c(nc1Nc1cc(C(=O)[O-])c(O)cc1)cccc2)c1ccccc1

InChI:

InChI=1/C21H16N4O5S/c26-18-11-10-13(12-15(18)21(27)28)22-19-20(24-17-9-5-4-8-16(17)23-19)25-31(29,30)14-6-2-1-3-7-14/h1-12,26H,(H,22,23)(H,24,25)(H,27,28)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.3093 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 435.44 g/mol	logS: -4.45666	SlogP: 2.2433	Reactive groups: 0

Topological Properties
Globularity: 0.0825189	Sterimol/B1: 3.03975	Sterimol/B2: 4.94348	Sterimol/B3: 5.8756
Sterimol/B4: 7.71353	Sterimol/L: 16.8655

Surface and Volume Properties
Accessible surface: 651.085	Positive charged surface: 313.994	Negative charged surface: 337.091	Volume: 370.625
Hydrophobic surface: 412.07	Hydrophilic surface: 239.015

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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:

MMs01820009
IBS-ZINC02270689