MMsINC Database Search


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MMsINC code: MMs00910521

Type: Neutral
Formula: C₁₆H₁₆N₂O₂S

SMILES:

s1cccc1CNC(=O)c1ccc(N2CCCC2=O)cc1

InChI:

InChI=1/C16H16N2O2S/c19-15-4-1-9-18(15)13-7-5-12(6-8-13)16(20)17-11-14-3-2-10-21-14/h2-3,5-8,10H,1,4,9,11H2,(H,17,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.0563 kcal/mol

Physical Properties
Molecular Weight: 300.382 g/mol	logS: -3.43421	SlogP: 3.0713	Reactive groups: 0

Topological Properties
Globularity: 0.025201	Sterimol/B1: 2.68844	Sterimol/B2: 2.82009	Sterimol/B3: 4.40534
Sterimol/B4: 6.14406	Sterimol/L: 17.0848

Surface and Volume Properties
Accessible surface: 542.12	Positive charged surface: 305.007	Negative charged surface: 237.114	Volume: 282.375
Hydrophobic surface: 457.327	Hydrophilic surface: 84.793

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.