MMsINC Database Search


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MMsINC code: MMs01453961

Type: Neutral
Formula: C₂₁H₁₇N₃O₂S

SMILES:

s1cccc1-c1nc(Nc2cc3OCCCOc3cc2)c2c(n1)cccc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.121 kcal/mol

Physical Properties
Molecular Weight: 375.452 g/mol	logS: -6.82558	SlogP: 5.2632	Reactive groups: 0

Topological Properties
Globularity: 0.0403065	Sterimol/B1: 2.54928	Sterimol/B2: 3.24895	Sterimol/B3: 3.65712
Sterimol/B4: 10.777	Sterimol/L: 16.0303

Surface and Volume Properties
Accessible surface: 605.26	Positive charged surface: 363.705	Negative charged surface: 236.148	Volume: 344
Hydrophobic surface: 543.539	Hydrophilic surface: 61.721

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.