MMsINC Database Search


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MMsINC code: MMs00844212

Type: Neutral
Formula: C₁₉H₁₅N₃OS

SMILES:

s1c2ncnc(Nc3ccc(Oc4ccccc4)cc3)c2cc1C

InChI:

InChI=1/C19H15N3OS/c1-13-11-17-18(20-12-21-19(17)24-13)22-14-7-9-16(10-8-14)23-15-5-3-2-4-6-15/h2-12H,1H3,(H,20,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.0006 kcal/mol

Physical Properties
Molecular Weight: 333.415 g/mol	logS: -6.58035	SlogP: 5.53562	Reactive groups: 0

Topological Properties
Globularity: 0.0344572	Sterimol/B1: 2.37275	Sterimol/B2: 2.83398	Sterimol/B3: 3.94653
Sterimol/B4: 7.51072	Sterimol/L: 18.4703

Surface and Volume Properties
Accessible surface: 590.889	Positive charged surface: 326.051	Negative charged surface: 259.031	Volume: 311.125
Hydrophobic surface: 512.1	Hydrophilic surface: 78.789

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: 1

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Ions/Tautomers related molecules: no related molecules available.