MMsINC Database Search


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MMsINC code: MMs03946615

Type: Neutral
Formula: C₂₀H₁₇N₄O₂S+

SMILES:

s1cncc1-c1[n+](c2c([nH]1)cccc2)CC(=O)Nc1ccc(cc1)C(=O)C

InChI:

InChI=1/C20H16N4O2S/c1-13(25)14-6-8-15(9-7-14)22-19(26)11-24-17-5-3-2-4-16(17)23-20(24)18-10-21-12-27-18/h2-10,12H,11H2,1H3,(H,22,25,26)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.138 kcal/mol

Physical Properties
Molecular Weight: 377.448 g/mol	logS: -5.50699	SlogP: 3.6866	Reactive groups: 0

Topological Properties
Globularity: 0.100355	Sterimol/B1: 3.46359	Sterimol/B2: 4.50078	Sterimol/B3: 5.11547
Sterimol/B4: 7.91131	Sterimol/L: 16.483

Surface and Volume Properties
Accessible surface: 620.435	Positive charged surface: 375.778	Negative charged surface: 244.656	Volume: 347.125
Hydrophobic surface: 452.208	Hydrophilic surface: 168.227

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 2
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.