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MMsINC code: MMs01555206

Type: Neutral
Formula: C₂₃H₂₁N₃O₂S

SMILES:

S(CC(=O)Nc1ccccc1-c1ccccc1)c1[nH]c2cc(OCC)ccc2n1

InChI:

InChI=1/C23H21N3O2S/c1-2-28-17-12-13-20-21(14-17)26-23(25-20)29-15-22(27)24-19-11-7-6-10-18(19)16-8-4-3-5-9-16/h3-14H,2,15H2,1H3,(H,24,27)(H,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.1426 kcal/mol

Physical Properties
Molecular Weight: 403.506 g/mol	logS: -8.22812	SlogP: 5.3594	Reactive groups: 0

Topological Properties
Globularity: 0.0155592	Sterimol/B1: 2.75832	Sterimol/B2: 3.61561	Sterimol/B3: 5.77372
Sterimol/B4: 6.12405	Sterimol/L: 21.4104

Surface and Volume Properties
Accessible surface: 701.272	Positive charged surface: 414.723	Negative charged surface: 282.578	Volume: 387.375
Hydrophobic surface: 553.866	Hydrophilic surface: 147.406

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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.