MMsINC Database Search


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MMsINC code: MMs01224875

Type: Neutral
Formula: C₁₆H₁₄N₂OS

SMILES:

S(Cc1ccc(cc1)C)C=1NC(=O)c2c(N=1)cccc2

InChI:

InChI=1/C16H14N2OS/c1-11-6-8-12(9-7-11)10-20-16-17-14-5-3-2-4-13(14)15(19)18-16/h2-9H,10H2,1H3,(H,17,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=24.9886 kcal/mol

Physical Properties
Molecular Weight: 282.367 g/mol	logS: -5.48111	SlogP: 3.92572	Reactive groups: 0

Topological Properties
Globularity: 0.0416156	Sterimol/B1: 3.61676	Sterimol/B2: 3.61868	Sterimol/B3: 4.38852
Sterimol/B4: 4.83742	Sterimol/L: 17.0773

Surface and Volume Properties
Accessible surface: 527.598	Positive charged surface: 293.337	Negative charged surface: 234.261	Volume: 269.75
Hydrophobic surface: 407.485	Hydrophilic surface: 120.113

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.