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MMsINC code: MMs00140644

Type: Neutral
Formula: C₁₆H₁₄N₄O₂S

SMILES:

S(CC(=O)Nc1c2c(ncc1)cccc2)C=1NC(=O)C=C(N=1)C

InChI:

InChI=1/C16H14N4O2S/c1-10-8-14(21)20-16(18-10)23-9-15(22)19-13-6-7-17-12-5-3-2-4-11(12)13/h2-8H,9H2,1H3,(H,17,19,22)(H,18,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.4885 kcal/mol

Physical Properties
Molecular Weight: 326.38 g/mol	logS: -4.60557	SlogP: 2.2961	Reactive groups: 0

Topological Properties
Globularity: 0.0136938	Sterimol/B1: 2.48784	Sterimol/B2: 2.57247	Sterimol/B3: 3.26817
Sterimol/B4: 7.38016	Sterimol/L: 17.5584

Surface and Volume Properties
Accessible surface: 562.078	Positive charged surface: 328.7	Negative charged surface: 227.971	Volume: 293.125
Hydrophobic surface: 382.619	Hydrophilic surface: 179.459

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.