MMsINC Database Search


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MMsINC code: MMs01378771

Type: Neutral
Formula: C₂₁H₁₇N₃OS

SMILES:

s1c2CCCc2c2c1ncnc2Nc1ccc(Oc2ccccc2)cc1

InChI:

InChI=1/C21H17N3OS/c1-2-5-15(6-3-1)25-16-11-9-14(10-12-16)24-20-19-17-7-4-8-18(17)26-21(19)23-13-22-20/h1-3,5-6,9-13H,4,7-8H2,(H,22,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.265 kcal/mol

Physical Properties
Molecular Weight: 359.453 g/mol	logS: -6.84055	SlogP: 5.71584	Reactive groups: 0

Topological Properties
Globularity: 0.0514739	Sterimol/B1: 2.31219	Sterimol/B2: 3.27214	Sterimol/B3: 5.30254
Sterimol/B4: 7.37701	Sterimol/L: 18.1945

Surface and Volume Properties
Accessible surface: 616.181	Positive charged surface: 374.232	Negative charged surface: 236.309	Volume: 337.75
Hydrophobic surface: 546.329	Hydrophilic surface: 69.852

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.