MMsINC Database Search


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MMsINC code: MMs00071537

Type: Neutral
Formula: C₁₆H₁₄N₂OS

SMILES:

S(CCc1ccccc1)C=1NC(=O)c2c(N=1)cccc2

InChI:

InChI=1/C16H14N2OS/c19-15-13-8-4-5-9-14(13)17-16(18-15)20-11-10-12-6-2-1-3-7-12/h1-9H,10-11H2,(H,17,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.0692 kcal/mol

Physical Properties
Molecular Weight: 282.367 g/mol	logS: -5.06866	SlogP: 3.39337	Reactive groups: 0

Topological Properties
Globularity: 0.0538701	Sterimol/B1: 3.57025	Sterimol/B2: 3.61718	Sterimol/B3: 3.6183
Sterimol/B4: 6.25038	Sterimol/L: 15.0374

Surface and Volume Properties
Accessible surface: 528.819	Positive charged surface: 288.056	Negative charged surface: 240.763	Volume: 269.875
Hydrophobic surface: 408.473	Hydrophilic surface: 120.346

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.