MMsINC Database Search


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MMsINC code: MMs00503715

Type: Neutral
Formula: C₁₇H₁₄N₂OS

SMILES:

S1\C(=C\c2ccccc2)\C(\NC1=O)=N/c1ccc(cc1)C

InChI:

InChI=1/C17H14N2OS/c1-12-7-9-14(10-8-12)18-16-15(21-17(20)19-16)11-13-5-3-2-4-6-13/h2-11H,1H3,(H,18,19,20)/b15-11-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.4935 kcal/mol

Physical Properties
Molecular Weight: 294.378 g/mol	logS: -5.48321	SlogP: 4.52252	Reactive groups: 0

Topological Properties
Globularity: 0.12157	Sterimol/B1: 3.54304	Sterimol/B2: 3.7754	Sterimol/B3: 4.317
Sterimol/B4: 7.5111	Sterimol/L: 12.6686

Surface and Volume Properties
Accessible surface: 504.149	Positive charged surface: 272.91	Negative charged surface: 231.239	Volume: 277.75
Hydrophobic surface: 369.73	Hydrophilic surface: 134.419

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.