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ENAMINE-ZINC02372028

MMsINC code: MMs01250426

Type: Ionized
Formula: C₂₁H₁₅N₄O₄S-

SMILES:

S(=O)(=O)(Nc1nc2c(nc1Nc1cc(ccc1)C(=O)[O-])cccc2)c1ccccc1

InChI:

InChI=1/C21H16N4O4S/c26-21(27)14-7-6-8-15(13-14)22-19-20(24-18-12-5-4-11-17(18)23-19)25-30(28,29)16-9-2-1-3-10-16/h1-13H,(H,22,23)(H,24,25)(H,26,27)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.0822 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 419.441 g/mol	logS: -4.81861	SlogP: 2.5377	Reactive groups: 0

Topological Properties
Globularity: 0.100238	Sterimol/B1: 2.90629	Sterimol/B2: 4.83412	Sterimol/B3: 6.13863
Sterimol/B4: 7.77934	Sterimol/L: 16.331

Surface and Volume Properties
Accessible surface: 648.789	Positive charged surface: 307.559	Negative charged surface: 341.23	Volume: 367.25
Hydrophobic surface: 437.298	Hydrophilic surface: 211.491

Pharmacophoric Properties
Hydrogen bond donors: 2	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:

MMs01250425
ENAMINE-ZINC02372028