MMsINC Database Search


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MMsINC code: MMs02192386

Type: Neutral
Formula: C₁₆H₁₄N₂OS

SMILES:

S(C(C(=O)c1ccccc1)C)c1[nH]c2c(n1)cccc2

InChI:

InChI=1/C16H14N2OS/c1-11(15(19)12-7-3-2-4-8-12)20-16-17-13-9-5-6-10-14(13)18-16/h2-11H,1H3,(H,17,18)/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.1661 kcal/mol

Physical Properties
Molecular Weight: 282.367 g/mol	logS: -5.85418	SlogP: 3.9264	Reactive groups: 0

Topological Properties
Globularity: 0.0342354	Sterimol/B1: 2.15981	Sterimol/B2: 3.93708	Sterimol/B3: 4.25077
Sterimol/B4: 4.73974	Sterimol/L: 16.7784

Surface and Volume Properties
Accessible surface: 511.395	Positive charged surface: 271.876	Negative charged surface: 239.519	Volume: 268.75
Hydrophobic surface: 386.639	Hydrophilic surface: 124.756

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.