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ASINEX-ZINC03831241

MMsINC code: MMs00290293

Type: Ionized
Formula: C₁₉H₁₈N₃O₅S-

SMILES:

S1C2N(C(C(=O)[O-])C1(C)C)C(=O)C2NC(=O)c1c(noc1C)-c1ccccc1

InChI:

InChI=1/C19H19N3O5S/c1-9-11(12(21-27-9)10-7-5-4-6-8-10)15(23)20-13-16(24)22-14(18(25)26)19(2,3)28-17(13)22/h4-8,13-14,17H,1-3H3,(H,20,23)(H,25,26)/p-1/t13-,14-,17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.2167 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 400.435 g/mol	logS: -5.03351	SlogP: 0.56062	Reactive groups: 0

Topological Properties
Globularity: 0.129834	Sterimol/B1: 2.3856	Sterimol/B2: 3.31851	Sterimol/B3: 4.99791
Sterimol/B4: 9.21332	Sterimol/L: 16.094

Surface and Volume Properties
Accessible surface: 604.602	Positive charged surface: 264.222	Negative charged surface: 302.43	Volume: 355.75
Hydrophobic surface: 391.767	Hydrophilic surface: 212.835

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 2	Basic groups: 0
Chiral centers: 3

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs00290292
ASINEX-ZINC03831241