MMsINC Database Search


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MMsINC code: MMs01050529

Type: Neutral
Formula: C₁₆H₁₆N₂O₂S

SMILES:

s1cccc1CNC(=O)CN1c2c(CCC1=O)cccc2

InChI:

InChI=1/C16H16N2O2S/c19-15(17-10-13-5-3-9-21-13)11-18-14-6-2-1-4-12(14)7-8-16(18)20/h1-6,9H,7-8,10-11H2,(H,17,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.427 kcal/mol

Physical Properties
Molecular Weight: 300.382 g/mol	logS: -3.29391	SlogP: 2.61007	Reactive groups: 0

Topological Properties
Globularity: 0.0592176	Sterimol/B1: 2.64078	Sterimol/B2: 2.99608	Sterimol/B3: 3.5996
Sterimol/B4: 7.25203	Sterimol/L: 15.8859

Surface and Volume Properties
Accessible surface: 544.17	Positive charged surface: 298.173	Negative charged surface: 245.997	Volume: 280.5
Hydrophobic surface: 459.384	Hydrophilic surface: 84.786

Pharmacophoric Properties
Hydrogen bond donors: 1	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.