MMsINC Database Search


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MMsINC code: MMs01326621

Type: Neutral
Formula: C₁₇H₁₅N₃O₂S

SMILES:

S(CC(=O)Nc1cc(OC)ccc1)c1ncnc2c1cccc2

InChI:

InChI=1/C17H15N3O2S/c1-22-13-6-4-5-12(9-13)20-16(21)10-23-17-14-7-2-3-8-15(14)18-11-19-17/h2-9,11H,10H2,1H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.8594 kcal/mol

Physical Properties
Molecular Weight: 325.392 g/mol	logS: -5.51389	SlogP: 3.3692	Reactive groups: 0

Topological Properties
Globularity: 0.0126839	Sterimol/B1: 2.03661	Sterimol/B2: 3.59767	Sterimol/B3: 4.76113
Sterimol/B4: 4.81471	Sterimol/L: 19.7245

Surface and Volume Properties
Accessible surface: 574.249	Positive charged surface: 370.339	Negative charged surface: 198.755	Volume: 300.875
Hydrophobic surface: 428.541	Hydrophilic surface: 145.708

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.