MMsINC Database Search


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MMsINC code: MMs00101217

Type: Neutral
Formula: C₁₆H₁₄N₂OS

SMILES:

S(C)C1=Nc2c(cccc2)C(=O)N1c1ccccc1C

InChI:

InChI=1/C16H14N2OS/c1-11-7-3-6-10-14(11)18-15(19)12-8-4-5-9-13(12)17-16(18)20-2/h3-10H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.4003 kcal/mol

Physical Properties
Molecular Weight: 282.367 g/mol	logS: -5.11763	SlogP: 4.00592	Reactive groups: 0

Topological Properties
Globularity: 0.160514	Sterimol/B1: 2.18718	Sterimol/B2: 4.11718	Sterimol/B3: 6.26723
Sterimol/B4: 6.70543	Sterimol/L: 14.1933

Surface and Volume Properties
Accessible surface: 493.255	Positive charged surface: 270.263	Negative charged surface: 222.993	Volume: 269
Hydrophobic surface: 438.789	Hydrophilic surface: 54.466

Pharmacophoric Properties
Hydrogen bond donors: 0	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.