MMsINC Database Search


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MMsINC code: MMs03434005

Type: Neutral
Formula: C₁₆H₁₄N₂OS

SMILES:

S(C)c1ccc(\N=C\c2c3c([nH]c2O)cccc3)cc1

InChI:

InChI=1/C16H14N2OS/c1-20-12-8-6-11(7-9-12)17-10-14-13-4-2-3-5-15(13)18-16(14)19/h2-10,18-19H,1H3/b17-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.5876 kcal/mol

Physical Properties
Molecular Weight: 282.367 g/mol	logS: -4.57023	SlogP: 4.346	Reactive groups: 0

Topological Properties
Globularity: 0.0220678	Sterimol/B1: 2.53297	Sterimol/B2: 3.25979	Sterimol/B3: 3.29443
Sterimol/B4: 6.32765	Sterimol/L: 16.7778

Surface and Volume Properties
Accessible surface: 524.409	Positive charged surface: 273.47	Negative charged surface: 245.786	Volume: 271.125
Hydrophobic surface: 398.804	Hydrophilic surface: 125.605

Pharmacophoric Properties
Hydrogen bond donors: 2	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.