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MMsINC code: MMs02036847

Type: Neutral
Formula: C₂₀H₂₁N₃O₂S

SMILES:

S(CC(=O)NCCc1ccccc1)c1nccn1-c1ccccc1OC

InChI:

InChI=1/C20H21N3O2S/c1-25-18-10-6-5-9-17(18)23-14-13-22-20(23)26-15-19(24)21-12-11-16-7-3-2-4-8-16/h2-10,13-14H,11-12,15H2,1H3,(H,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.652 kcal/mol

Physical Properties
Molecular Weight: 367.473 g/mol	logS: -5.38243	SlogP: 3.33187	Reactive groups: 0

Topological Properties
Globularity: 0.0642437	Sterimol/B1: 2.20389	Sterimol/B2: 2.3946	Sterimol/B3: 6.5418
Sterimol/B4: 8.17378	Sterimol/L: 18.9106

Surface and Volume Properties
Accessible surface: 670.071	Positive charged surface: 448.709	Negative charged surface: 221.362	Volume: 357.75
Hydrophobic surface: 567.636	Hydrophilic surface: 102.435

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

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Ions/Tautomers related molecules: no related molecules available.