MMsINC Database Search


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MMsINC code: MMs01403242

Type: Neutral
Formula: C₂₀H₁₅N₃OS

SMILES:

s1cccc1-c1nc2c(cccc2)c(c1)C(=O)NCc1ccncc1

InChI:

InChI=1/C20H15N3OS/c24-20(22-13-14-7-9-21-10-8-14)16-12-18(19-6-3-11-25-19)23-17-5-2-1-4-15(16)17/h1-12H,13H2,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.4238 kcal/mol

Physical Properties
Molecular Weight: 345.426 g/mol	logS: -4.64704	SlogP: 4.5547	Reactive groups: 0

Topological Properties
Globularity: 0.0476973	Sterimol/B1: 2.56475	Sterimol/B2: 3.63963	Sterimol/B3: 3.6846
Sterimol/B4: 11.2551	Sterimol/L: 14.893

Surface and Volume Properties
Accessible surface: 603.378	Positive charged surface: 335.978	Negative charged surface: 261.864	Volume: 324.25
Hydrophobic surface: 530.375	Hydrophilic surface: 73.003

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.