MMsINC Database Search


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MMsINC code: MMs01515386

Type: Neutral
Formula: C₁₃H₁₆N₂O₂S

SMILES:

S(=O)(=O)(NN\C=C\1/CCC=CC/1)c1ccccc1

InChI:

InChI=1/C13H16N2O2S/c16-18(17,13-9-5-2-6-10-13)15-14-11-12-7-3-1-4-8-12/h1-3,5-6,9-11,14-15H,4,7-8H2/b12-11-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.1173 kcal/mol

Physical Properties
Molecular Weight: 264.349 g/mol	logS: -2.09882	SlogP: 2.0935	Reactive groups: 0

Topological Properties
Globularity: 0.070223	Sterimol/B1: 2.59751	Sterimol/B2: 2.95775	Sterimol/B3: 4.40538
Sterimol/B4: 6.57528	Sterimol/L: 14.1966

Surface and Volume Properties
Accessible surface: 484.758	Positive charged surface: 274.281	Negative charged surface: 210.477	Volume: 247.75
Hydrophobic surface: 356.267	Hydrophilic surface: 128.491

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.