MMsINC Database Search


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MMsINC code: MMs00608322

Type: Neutral
Formula: C₁₆H₁₆N₂O₂S

SMILES:

S(CC(=O)Nc1ccc(NC(=O)C)cc1)c1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.3101 kcal/mol

Physical Properties
Molecular Weight: 300.382 g/mol	logS: -4.61216	SlogP: 3.3758	Reactive groups: 0

Topological Properties
Globularity: 0.0169711	Sterimol/B1: 2.40582	Sterimol/B2: 3.69813	Sterimol/B3: 3.7005
Sterimol/B4: 4.24201	Sterimol/L: 19.8176

Surface and Volume Properties
Accessible surface: 560.667	Positive charged surface: 316.635	Negative charged surface: 244.032	Volume: 287
Hydrophobic surface: 430.832	Hydrophilic surface: 129.835

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.