MMsINC Database Search


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MMsINC code: MMs00127719

Type: Neutral
Formula: C₁₆H₁₆N₂O₃S

SMILES:

S(=O)(=O)(N1CCc2cc(ccc12)C(=O)Nc1ccccc1)C

InChI:

InChI=1/C16H16N2O3S/c1-22(20,21)18-10-9-12-11-13(7-8-15(12)18)16(19)17-14-5-3-2-4-6-14/h2-8,11H,9-10H2,1H3,(H,17,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.5552 kcal/mol

Physical Properties
Molecular Weight: 316.381 g/mol	logS: -3.4523	SlogP: 2.26097	Reactive groups: 0

Topological Properties
Globularity: 0.0268424	Sterimol/B1: 2.1735	Sterimol/B2: 2.33933	Sterimol/B3: 4.22443
Sterimol/B4: 6.58334	Sterimol/L: 17.0694

Surface and Volume Properties
Accessible surface: 538.94	Positive charged surface: 299.079	Negative charged surface: 239.862	Volume: 284.125
Hydrophobic surface: 440.36	Hydrophilic surface: 98.58

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.