MMsINC Database Search


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MMsINC code: MMs00893025

Type: Neutral
Formula: C₁₆H₁₄N₂OS

SMILES:

s1cccc1CNC(=O)c1ccc(-n2cccc2)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.0599 kcal/mol

Physical Properties
Molecular Weight: 282.367 g/mol	logS: -3.26667	SlogP: 3.7352	Reactive groups: 0

Topological Properties
Globularity: 0.0206087	Sterimol/B1: 3.30363	Sterimol/B2: 3.70993	Sterimol/B3: 3.91211
Sterimol/B4: 5.06063	Sterimol/L: 17.1064

Surface and Volume Properties
Accessible surface: 527.202	Positive charged surface: 238.091	Negative charged surface: 289.111	Volume: 272.375
Hydrophobic surface: 442.923	Hydrophilic surface: 84.279

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.