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NCID-ZINC03954094

MMsINC code: MMs02382183

Type: Ionized
Formula: C₂₂H₁₆N₃O₄S-

SMILES:

S(=O)(=O)([O-])c1cc2c(cc1)c(N=Nc1ccc(cc1)-c1ccc(O)cc1)ccc2N

InChI:

InChI=1/C22H17N3O4S/c23-21-11-12-22(19-10-9-18(13-20(19)21)30(27,28)29)25-24-16-5-1-14(2-6-16)15-3-7-17(26)8-4-15/h1-13,26H,23H2,(H,27,28,29)/p-1/b25-24+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.71 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 418.453 g/mol	logS: -7.06246	SlogP: 5.1141	Reactive groups: 0

Topological Properties
Globularity: 0.0136388	Sterimol/B1: 2.6561	Sterimol/B2: 3.5965	Sterimol/B3: 3.77115
Sterimol/B4: 7.79718	Sterimol/L: 20.1992

Surface and Volume Properties
Accessible surface: 666.782	Positive charged surface: 300.789	Negative charged surface: 350.308	Volume: 368.75
Hydrophobic surface: 450.328	Hydrophilic surface: 216.454

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: 1	Oprea's lead like rule: 1

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Parent related molecule:

MMs02382182
NCID-ZINC03954094