MMsINC Database Search


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MMsINC code: MMs00081954

Type: Neutral
Formula: C₁₄H₁₄N₂O₂S

SMILES:

S(=O)(=O)(N1CCc2c1cccc2)c1ccc(N)cc1

InChI:

InChI=1/C14H14N2O2S/c15-12-5-7-13(8-6-12)19(17,18)16-10-9-11-3-1-2-4-14(11)16/h1-8H,9-10,15H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.9296 kcal/mol

Physical Properties
Molecular Weight: 274.344 g/mol	logS: -3.02705	SlogP: 2.02017	Reactive groups: 0

Topological Properties
Globularity: 0.136326	Sterimol/B1: 2.76887	Sterimol/B2: 2.95964	Sterimol/B3: 5.0974
Sterimol/B4: 6.26151	Sterimol/L: 13.0289

Surface and Volume Properties
Accessible surface: 474.793	Positive charged surface: 274.643	Negative charged surface: 200.149	Volume: 249.5
Hydrophobic surface: 359.094	Hydrophilic surface: 115.699

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.