MMsINC Database Search


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MMsINC code: MMs01978273

Type: Neutral
Formula: C₁₄H₁₆N₂O₂S

SMILES:

S(=O)(=O)(N(CC)c1ccccc1)c1ccc(N)cc1

InChI:

InChI=1/C14H16N2O2S/c1-2-16(13-6-4-3-5-7-13)19(17,18)14-10-8-12(15)9-11-14/h3-11H,2,15H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.056 kcal/mol

Physical Properties
Molecular Weight: 276.36 g/mol	logS: -3.17039	SlogP: 2.484	Reactive groups: 0

Topological Properties
Globularity: 0.124311	Sterimol/B1: 2.12883	Sterimol/B2: 2.43837	Sterimol/B3: 5.78375
Sterimol/B4: 6.87177	Sterimol/L: 13.762

Surface and Volume Properties
Accessible surface: 474.012	Positive charged surface: 269.303	Negative charged surface: 204.71	Volume: 258.125
Hydrophobic surface: 336.395	Hydrophilic surface: 137.617

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.