MMsINC Database Search


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MMsINC code: MMs01021260

Type: Neutral
Formula: C₂₃H₂₃N₃O₂S

SMILES:

s1c2nc(cc(c2c(-n2cccc2)c1C(=O)NCc1ccccc1OCC)C)C

InChI:

InChI=1/C23H23N3O2S/c1-4-28-18-10-6-5-9-17(18)14-24-22(27)21-20(26-11-7-8-12-26)19-15(2)13-16(3)25-23(19)29-21/h5-13H,4,14H2,1-3H3,(H,24,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.9826 kcal/mol

Physical Properties
Molecular Weight: 405.522 g/mol	logS: -5.78461	SlogP: 5.29894	Reactive groups: 0

Topological Properties
Globularity: 0.152125	Sterimol/B1: 2.22215	Sterimol/B2: 5.33745	Sterimol/B3: 7.37466
Sterimol/B4: 8.63793	Sterimol/L: 16.4938

Surface and Volume Properties
Accessible surface: 691.602	Positive charged surface: 416.468	Negative charged surface: 270.561	Volume: 392.875
Hydrophobic surface: 601.61	Hydrophilic surface: 89.992

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

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

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Ions/Tautomers related molecules: no related molecules available.