MMsINC Database Search


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MMsINC code: MMs02647012

Type: Neutral
Formula: C₁₆H₁₆N₂O₂S

SMILES:

s1cccc1CNC(=O)/C(/NC(=O)C)=C/c1ccccc1

InChI:

InChI=1/C16H16N2O2S/c1-12(19)18-15(10-13-6-3-2-4-7-13)16(20)17-11-14-8-5-9-21-14/h2-10H,11H2,1H3,(H,17,20)(H,18,19)/b15-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.4711 kcal/mol

Physical Properties
Molecular Weight: 300.382 g/mol	logS: -3.85688	SlogP: 2.8079	Reactive groups: 0

Topological Properties
Globularity: 0.155471	Sterimol/B1: 3.61488	Sterimol/B2: 4.02692	Sterimol/B3: 4.69726
Sterimol/B4: 7.07236	Sterimol/L: 13.6003

Surface and Volume Properties
Accessible surface: 534.142	Positive charged surface: 290.166	Negative charged surface: 243.977	Volume: 283.25
Hydrophobic surface: 458.244	Hydrophilic surface: 75.898

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.