MMsINC Database Search


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MMsINC code: MMs01948186

Type: Neutral
Formula: C₂₀H₁₆N₄O₂S

SMILES:

S1CCN2C1=Nc1c(n(c3c1cccc3)CC(=O)Nc1ccccc1)C2=O

InChI:

InChI=1/C20H16N4O2S/c25-16(21-13-6-2-1-3-7-13)12-24-15-9-5-4-8-14(15)17-18(24)19(26)23-10-11-27-20(23)22-17/h1-9H,10-12H2,(H,21,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.8237 kcal/mol

Physical Properties
Molecular Weight: 376.44 g/mol	logS: -5.6154	SlogP: 3.7365	Reactive groups: 0

Topological Properties
Globularity: 0.102306	Sterimol/B1: 2.62113	Sterimol/B2: 4.42273	Sterimol/B3: 5.07308
Sterimol/B4: 8.601	Sterimol/L: 16.0504

Surface and Volume Properties
Accessible surface: 612.226	Positive charged surface: 350.764	Negative charged surface: 255.214	Volume: 339.375
Hydrophobic surface: 475.1	Hydrophilic surface: 137.126

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.