MMsINC Database Search


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MMsINC code: MMs01724829

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-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.2092 kcal/mol

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

Topological Properties
Globularity: 0.107825	Sterimol/B1: 2.14138	Sterimol/B2: 2.24906	Sterimol/B3: 4.95467
Sterimol/B4: 5.62768	Sterimol/L: 12.3986

Surface and Volume Properties
Accessible surface: 425.847	Positive charged surface: 239.039	Negative charged surface: 180.805	Volume: 212.125
Hydrophobic surface: 281.666	Hydrophilic surface: 144.181

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.