MMsINC Database Search


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MMsINC code: MMs01952219

Type: Neutral
Formula: C₁₅H₁₁N₃OS

SMILES:

S1\C(=C\c2ncccc2)\C(=O)N=C1Nc1ccccc1

InChI:

InChI=1/C15H11N3OS/c19-14-13(10-12-8-4-5-9-16-12)20-15(18-14)17-11-6-2-1-3-7-11/h1-10H,(H,17,18,19)/b13-10-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.4997 kcal/mol

Physical Properties
Molecular Weight: 281.339 g/mol	logS: -3.90407	SlogP: 3.164	Reactive groups: 0

Topological Properties
Globularity: 0.00750338	Sterimol/B1: 2.51096	Sterimol/B2: 2.55908	Sterimol/B3: 4.34882
Sterimol/B4: 4.55226	Sterimol/L: 16.9922

Surface and Volume Properties
Accessible surface: 506.965	Positive charged surface: 279.904	Negative charged surface: 227.061	Volume: 259.375
Hydrophobic surface: 382.655	Hydrophilic surface: 124.31

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.