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MMsINC code: MMs01671812

Type: Neutral
Formula: C₂₁H₁₇N₃O₂S

SMILES:

s1cc(c2c1ncnc2Nc1cc2OCCCOc2cc1)-c1ccccc1

InChI:

InChI=1/C21H17N3O2S/c1-2-5-14(6-3-1)16-12-27-21-19(16)20(22-13-23-21)24-15-7-8-17-18(11-15)26-10-4-9-25-17/h1-3,5-8,11-13H,4,9-10H2,(H,22,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.626 kcal/mol

Physical Properties
Molecular Weight: 375.452 g/mol	logS: -7.362	SlogP: 5.2632	Reactive groups: 0

Topological Properties
Globularity: 0.0594862	Sterimol/B1: 2.45647	Sterimol/B2: 3.38699	Sterimol/B3: 3.49503
Sterimol/B4: 10.0305	Sterimol/L: 15.663

Surface and Volume Properties
Accessible surface: 589.288	Positive charged surface: 362.301	Negative charged surface: 222.649	Volume: 344.125
Hydrophobic surface: 504.265	Hydrophilic surface: 85.023

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 0

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Ions/Tautomers related molecules: no related molecules available.