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ASINEX-ZINC00850348

MMsINC code: MMs00192161

Type: Ionized
Formula: C₁₉H₂₁N₄O₅S-

SMILES:

S(=O)(=O)(NC(Cc1ccccc1)C(=O)[O-])c1ccc(N=NN2CCOCC2)cc1

InChI:

InChI=1/C19H22N4O5S/c24-19(25)18(14-15-4-2-1-3-5-15)21-29(26,27)17-8-6-16(7-9-17)20-22-23-10-12-28-13-11-23/h1-9,18,21H,10-14H2,(H,24,25)/p-1/b22-20+/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.2654 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 417.466 g/mol	logS: -3.44181	SlogP: 0.65697	Reactive groups: 0

Topological Properties
Globularity: 0.0642878	Sterimol/B1: 2.25217	Sterimol/B2: 3.53579	Sterimol/B3: 5.75711
Sterimol/B4: 6.4029	Sterimol/L: 19.0303

Surface and Volume Properties
Accessible surface: 669.065	Positive charged surface: 409.026	Negative charged surface: 260.038	Volume: 371.875
Hydrophobic surface: 525.382	Hydrophilic surface: 143.683

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	Acid groups: 2	Basic groups: 0
Chiral centers: 1

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:

MMs00192160
ASINEX-ZINC00850348