MMsINC Database Search


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MMsINC code: MMs01025812

Type: Neutral
Formula: C₁₈H₁₆N₄O₂S

SMILES:

s1cccc1CCNC(=O)CN1c2ncccc2-n2c(ccc2)C1=O

InChI:

InChI=1/C18H16N4O2S/c23-16(19-9-7-13-4-3-11-25-13)12-22-17-14(5-1-8-20-17)21-10-2-6-15(21)18(22)24/h1-6,8,10-11H,7,9,12H2,(H,19,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.3377 kcal/mol

Physical Properties
Molecular Weight: 352.418 g/mol	logS: -2.77912	SlogP: 2.25287	Reactive groups: 0

Topological Properties
Globularity: 0.0681665	Sterimol/B1: 2.54665	Sterimol/B2: 3.29957	Sterimol/B3: 4.44413
Sterimol/B4: 8.36605	Sterimol/L: 17.2189

Surface and Volume Properties
Accessible surface: 604.65	Positive charged surface: 338.614	Negative charged surface: 266.036	Volume: 321.625
Hydrophobic surface: 488.919	Hydrophilic surface: 115.731

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.