MMsINC Database Search


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MMsINC code: MMs00908567

Type: Ionized
Formula: C₂₀H₁₈N₃O₅S-

SMILES:

S(CC(=O)[O-])C1=Nc2c(cccc2)C(=O)N1c1ccc(cc1)C(=O)NCCOC

InChI:

InChI=1/C20H19N3O5S/c1-28-11-10-21-18(26)13-6-8-14(9-7-13)23-19(27)15-4-2-3-5-16(15)22-20(23)29-12-17(24)25/h2-9H,10-12H2,1H3,(H,21,26)(H,24,25)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.3708 kcal/mol

Physical Properties
Molecular Weight: 412.446 g/mol	logS: -5.50222	SlogP: 1.1938	Reactive groups: 0

Topological Properties
Globularity: 0.0768123	Sterimol/B1: 2.32446	Sterimol/B2: 3.6405	Sterimol/B3: 6.00054
Sterimol/B4: 9.20324	Sterimol/L: 18.4149

Surface and Volume Properties
Accessible surface: 677.36	Positive charged surface: 400.988	Negative charged surface: 276.372	Volume: 368.625
Hydrophobic surface: 472.939	Hydrophilic surface: 204.421

Pharmacophoric Properties
Hydrogen bond donors: 1	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

search links for this molecule:

Parent related molecule:

MMs00908566
CHEMDIV-ZINC03052110