MMsINC Database Search


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MMsINC code: MMs01752059

Type: Neutral
Formula: C₁₆H₁₃N₃OS

SMILES:

S1\C(=C\c2cccnc2)\C(=O)N=C1Nc1cc(ccc1)C

InChI:

InChI=1/C16H13N3OS/c1-11-4-2-6-13(8-11)18-16-19-15(20)14(21-16)9-12-5-3-7-17-10-12/h2-10H,1H3,(H,18,19,20)/b14-9-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.5574 kcal/mol

Physical Properties
Molecular Weight: 295.366 g/mol	logS: -4.22507	SlogP: 3.47242	Reactive groups: 0

Topological Properties
Globularity: 0.0260983	Sterimol/B1: 2.23762	Sterimol/B2: 2.57514	Sterimol/B3: 3.49654
Sterimol/B4: 6.3605	Sterimol/L: 16.7282

Surface and Volume Properties
Accessible surface: 527.502	Positive charged surface: 311.799	Negative charged surface: 215.703	Volume: 274.625
Hydrophobic surface: 400.521	Hydrophilic surface: 126.981

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.