MMsINC Database Search


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MMsINC code: MMs01287150

Type: Neutral
Formula: C₁₄H₁₄N₂OS

SMILES:

S(CC(=O)Nc1ccccc1C)c1ncccc1

InChI:

InChI=1/C14H14N2OS/c1-11-6-2-3-7-12(11)16-13(17)10-18-14-8-4-5-9-15-14/h2-9H,10H2,1H3,(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.3014 kcal/mol

Physical Properties
Molecular Weight: 258.345 g/mol	logS: -3.6163	SlogP: 3.12082	Reactive groups: 0

Topological Properties
Globularity: 0.0122495	Sterimol/B1: 2.00826	Sterimol/B2: 2.26551	Sterimol/B3: 2.87194
Sterimol/B4: 6.70018	Sterimol/L: 16.4309

Surface and Volume Properties
Accessible surface: 501.358	Positive charged surface: 303.934	Negative charged surface: 197.425	Volume: 249.625
Hydrophobic surface: 423.713	Hydrophilic surface: 77.645

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.