MMsINC Database Search


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MMsINC code: MMs01725312

Type: Neutral
Formula: C₁₁H₁₂N₂O₂S

SMILES:

s1c2c(cc1C(N(O)C(=O)N)C)cccc2

InChI:

InChI=1/C11H12N2O2S/c1-7(13(15)11(12)14)10-6-8-4-2-3-5-9(8)16-10/h2-7,15H,1H3,(H2,12,14)/t7-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.105 kcal/mol

Physical Properties
Molecular Weight: 236.295 g/mol	logS: -3.26217	SlogP: 2.8277	Reactive groups: 0

Topological Properties
Globularity: 0.0832982	Sterimol/B1: 2.22856	Sterimol/B2: 2.27599	Sterimol/B3: 4.78462
Sterimol/B4: 5.88419	Sterimol/L: 12.6312

Surface and Volume Properties
Accessible surface: 423.822	Positive charged surface: 239.751	Negative charged surface: 178.881	Volume: 212.5
Hydrophobic surface: 279.955	Hydrophilic surface: 143.867

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.