MMsINC Database Search


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MMsINC code: MMs02000771

Type: Neutral
Formula: C₁₂H₁₆N₂O₂S

SMILES:

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

InChI:

InChI=1/C12H16N2O2S/c1-3-9-14(10-4-2)17(15,16)12-7-5-11(13)6-8-12/h3-8H,1-2,9-10,13H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=24.0362 kcal/mol

Physical Properties
Molecular Weight: 252.338 g/mol	logS: -2.01178	SlogP: 1.6315	Reactive groups: 0

Topological Properties
Globularity: 0.113516	Sterimol/B1: 2.097	Sterimol/B2: 2.82908	Sterimol/B3: 4.83202
Sterimol/B4: 7.51883	Sterimol/L: 13.4542

Surface and Volume Properties
Accessible surface: 458.981	Positive charged surface: 271.899	Negative charged surface: 187.082	Volume: 242.25
Hydrophobic surface: 258.102	Hydrophilic surface: 200.879

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.