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MMsINC code: MMs01604814

Type: Tautomer
Formula: C₂₃H₂₁N₃O₃S

SMILES:

S(CC(=O)NCc1occc1)c1ncc(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)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=119.017 kcal/mol

Physical Properties
Molecular Weight: 419.505 g/mol	logS: -7.46771	SlogP: 4.8158	Reactive groups: 0

Topological Properties
Globularity: 0.0667225	Sterimol/B1: 2.46771	Sterimol/B2: 3.27068	Sterimol/B3: 7.43059
Sterimol/B4: 8.28802	Sterimol/L: 20.192

Surface and Volume Properties
Accessible surface: 711.389	Positive charged surface: 440.197	Negative charged surface: 271.192	Volume: 395.75
Hydrophobic surface: 601.16	Hydrophilic surface: 110.229

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: 0	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs01604813
ENAMINE-ZINC05263637