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NCID-ZINC04758332

MMsINC code: MMs02400646

Type: Ionized
Formula: C₂₂H₁₅N₄O₄S-

SMILES:

S(=O)(=O)([O-])c1ccc(N=Nc2ccc(N=Nc3c4c(cccc4)c(O)cc3)cc2)cc1

InChI:

InChI=1/C22H16N4O4S/c27-22-14-13-21(19-3-1-2-4-20(19)22)26-25-16-7-5-15(6-8-16)23-24-17-9-11-18(12-10-17)31(28,29)30/h1-14,27H,(H,28,29,30)/p-1/b24-23+,26-25+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.1203 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 431.452 g/mol	logS: -6.808	SlogP: 6.2803	Reactive groups: 0

Topological Properties
Globularity: 0.00869389	Sterimol/B1: 2.47754	Sterimol/B2: 3.08946	Sterimol/B3: 3.29482
Sterimol/B4: 7.49629	Sterimol/L: 22.2512

Surface and Volume Properties
Accessible surface: 698.078	Positive charged surface: 295.897	Negative charged surface: 391.367	Volume: 378.625
Hydrophobic surface: 541.741	Hydrophilic surface: 156.337

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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: 1	Oprea's lead like rule: 1

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Parent related molecule:

MMs02400645
NCID-ZINC04758332