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MMsINC code: MMs01211284

Type: Neutral
Formula: C₂₂H₂₂N₃O₃S-

SMILES:

S(Cc1cc(ccc1)C(=O)[O-])c1nc(cc(n1)N(Cc1ccccc1)C)COC

InChI:

InChI=1/C22H23N3O3S/c1-25(13-16-7-4-3-5-8-16)20-12-19(14-28-2)23-22(24-20)29-15-17-9-6-10-18(11-17)21(26)27/h3-12H,13-15H2,1-2H3,(H,26,27)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.5328 kcal/mol

Physical Properties
Molecular Weight: 408.502 g/mol	logS: -6.18432	SlogP: 3.7144	Reactive groups: 0

Topological Properties
Globularity: 0.0847456	Sterimol/B1: 2.18544	Sterimol/B2: 3.7375	Sterimol/B3: 5.34901
Sterimol/B4: 9.92715	Sterimol/L: 19.5417

Surface and Volume Properties
Accessible surface: 717.832	Positive charged surface: 461.932	Negative charged surface: 255.9	Volume: 393.5
Hydrophobic surface: 552.843	Hydrophilic surface: 164.989

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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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Ions/Tautomers related molecules

MMs01211285
COMGENEX-ZINC06801878