MMsINC Database Search


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MMsINC code: MMs01025875

Type: Neutral
Formula: C₁₈H₁₆N₄O₂S

SMILES:

s1cccc1CNC(=O)C(N1c2ncccc2-n2c(ccc2)C1=O)C

InChI:

InChI=1/C18H16N4O2S/c1-12(17(23)20-11-13-5-4-10-25-13)22-16-14(6-2-8-19-16)21-9-3-7-15(21)18(22)24/h2-10,12H,11H2,1H3,(H,20,23)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.0944 kcal/mol

Physical Properties
Molecular Weight: 352.418 g/mol	logS: -3.04486	SlogP: 2.8653	Reactive groups: 0

Topological Properties
Globularity: 0.0659934	Sterimol/B1: 2.22284	Sterimol/B2: 4.9176	Sterimol/B3: 5.70291
Sterimol/B4: 6.13018	Sterimol/L: 17.0275

Surface and Volume Properties
Accessible surface: 590.143	Positive charged surface: 315.418	Negative charged surface: 274.726	Volume: 319.75
Hydrophobic surface: 475.537	Hydrophilic surface: 114.606

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.