MMsINC Database Search


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MMsINC code: MMs00112477

Type: Neutral
Formula: C₁₅H₁₂N₂OS

SMILES:

SC1=Nc2c(cccc2)C(=O)N1Cc1ccccc1

InChI:

InChI=1/C15H12N2OS/c18-14-12-8-4-5-9-13(12)16-15(19)17(14)10-11-6-2-1-3-7-11/h1-9H,10H2,(H,16,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.4697 kcal/mol

Physical Properties
Molecular Weight: 268.34 g/mol	logS: -4.89778	SlogP: 3.5263	Reactive groups: 0

Topological Properties
Globularity: 0.117745	Sterimol/B1: 2.23659	Sterimol/B2: 3.50981	Sterimol/B3: 5.22227
Sterimol/B4: 6.0699	Sterimol/L: 13.435

Surface and Volume Properties
Accessible surface: 469.94	Positive charged surface: 251.322	Negative charged surface: 218.618	Volume: 251
Hydrophobic surface: 382.465	Hydrophilic surface: 87.475

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.