MMsINC Database Search


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MMsINC code: MMs01372272

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-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.0764 kcal/mol

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

Topological Properties
Globularity: 0.157857	Sterimol/B1: 1.969	Sterimol/B2: 3.29727	Sterimol/B3: 5.30931
Sterimol/B4: 6.86219	Sterimol/L: 14.0613

Surface and Volume Properties
Accessible surface: 478.242	Positive charged surface: 273.296	Negative charged surface: 204.946	Volume: 266.875
Hydrophobic surface: 395.17	Hydrophilic surface: 83.072

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.