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MMsINC code: MMs01604813

Type: Neutral
Formula: C₂₃H₂₂N₃O₃S+

SMILES:

S(CC(=O)NCc1occc1)c1[nH+]cc(n1-c1ccccc1OC)-c1ccccc1

InChI:

InChI=1/C23H21N3O3S/c1-28-21-12-6-5-11-19(21)26-20(17-8-3-2-4-9-17)15-25-23(26)30-16-22(27)24-14-18-10-7-13-29-18/h2-13,15H,14,16H2,1H3,(H,24,27)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.3135 kcal/mol

Physical Properties
Molecular Weight: 420.513 g/mol	logS: -7.44332	SlogP: 4.2349	Reactive groups: 0

Topological Properties
Globularity: 0.0820825	Sterimol/B1: 2.17947	Sterimol/B2: 4.88958	Sterimol/B3: 6.55333
Sterimol/B4: 6.89909	Sterimol/L: 20.2627

Surface and Volume Properties
Accessible surface: 692.847	Positive charged surface: 446.122	Negative charged surface: 246.725	Volume: 404.25
Hydrophobic surface: 565.464	Hydrophilic surface: 127.383

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

MMs01604814
ENAMINE-ZINC05263637