MMsINC Database Search


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MMsINC code: MMs00742869

Type: Neutral
Formula: C₂₀H₁₆N₄O₂S

SMILES:

s1cccc1\C=C(/NC(=O)c1ccccc1)\C(=O)N\N=C\c1cccnc1

InChI:

InChI=1/C20H16N4O2S/c25-19(16-7-2-1-3-8-16)23-18(12-17-9-5-11-27-17)20(26)24-22-14-15-6-4-10-21-13-15/h1-14H,(H,23,25)(H,24,26)/b18-12+,22-14+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=148.69 kcal/mol

Physical Properties
Molecular Weight: 376.44 g/mol	logS: -4.59852	SlogP: 3.0643	Reactive groups: 0

Topological Properties
Globularity: 0.0445792	Sterimol/B1: 3.2832	Sterimol/B2: 3.57869	Sterimol/B3: 3.70776
Sterimol/B4: 9.86682	Sterimol/L: 17.5131

Surface and Volume Properties
Accessible surface: 646.711	Positive charged surface: 369.364	Negative charged surface: 277.346	Volume: 347.25
Hydrophobic surface: 546.817	Hydrophilic surface: 99.894

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.