MMsINC Database Search


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MMsINC code: MMs02594532

Type: Neutral
Formula: C₁₄H₁₂N₄OS

SMILES:

S1\C(=C\c2n(ccc2)C)\C(=O)N=C1Nc1ncccc1

InChI:

InChI=1/C14H12N4OS/c1-18-8-4-5-10(18)9-11-13(19)17-14(20-11)16-12-6-2-3-7-15-12/h2-9H,1H3,(H,15,16,17,19)/b11-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.2007 kcal/mol

Physical Properties
Molecular Weight: 284.343 g/mol	logS: -2.55256	SlogP: 2.8617	Reactive groups: 0

Topological Properties
Globularity: 0.0609047	Sterimol/B1: 2.30994	Sterimol/B2: 3.48913	Sterimol/B3: 5.42379
Sterimol/B4: 5.44414	Sterimol/L: 15.7623

Surface and Volume Properties
Accessible surface: 511.763	Positive charged surface: 310.893	Negative charged surface: 200.869	Volume: 260.75
Hydrophobic surface: 371.284	Hydrophilic surface: 140.479

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.