MMsINC Database Search


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MMsINC code: MMs00704830

Type: Neutral
Formula: C₁₇H₁₂N₂OS

SMILES:

S(CC#C)C1=Nc2c(cccc2)C(=O)N1c1ccccc1

InChI:

InChI=1/C17H12N2OS/c1-2-12-21-17-18-15-11-7-6-10-14(15)16(20)19(17)13-8-4-3-5-9-13/h1,3-11H,12H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.1753 kcal/mol

Physical Properties
Molecular Weight: 292.362 g/mol	logS: -5.87581	SlogP: 3.70091	Reactive groups: 0

Topological Properties
Globularity: 0.0848138	Sterimol/B1: 2.28412	Sterimol/B2: 3.62172	Sterimol/B3: 3.62374
Sterimol/B4: 9.8994	Sterimol/L: 13.8978

Surface and Volume Properties
Accessible surface: 534.198	Positive charged surface: 267.454	Negative charged surface: 266.743	Volume: 278.25
Hydrophobic surface: 449.939	Hydrophilic surface: 84.259

Pharmacophoric Properties
Hydrogen bond donors: 0	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.