MMsINC Database Search


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MMsINC code: MMs01372271

Type: Neutral
Formula: C₁₆H₁₄N₂OS

SMILES:

SC1=Nc2c(cccc2)C(=O)N1C(C)c1ccccc1

InChI:

InChI=1/C16H14N2OS/c1-11(12-7-3-2-4-8-12)18-15(19)13-9-5-6-10-14(13)17-16(18)20/h2-11H,1H3,(H,17,20)/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.7639 kcal/mol

Physical Properties
Molecular Weight: 282.367 g/mol	logS: -5.22499	SlogP: 3.9164	Reactive groups: 0

Topological Properties
Globularity: 0.15962	Sterimol/B1: 1.969	Sterimol/B2: 3.8905	Sterimol/B3: 5.66007
Sterimol/B4: 5.84375	Sterimol/L: 14.1935

Surface and Volume Properties
Accessible surface: 490.402	Positive charged surface: 258.098	Negative charged surface: 232.304	Volume: 265.625
Hydrophobic surface: 394.021	Hydrophilic surface: 96.381

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.