MMsINC Database Search


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MMsINC code: MMs01252145

Type: Neutral
Formula: C₈H₁₂N₂O₂S

SMILES:

S(=O)(=O)(NN)c1cc(ccc1C)C

InChI:

InChI=1/C8H12N2O2S/c1-6-3-4-7(2)8(5-6)13(11,12)10-9/h3-5,10H,9H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.2645 kcal/mol

Physical Properties
Molecular Weight: 200.262 g/mol	logS: -2.22581	SlogP: 0.45544	Reactive groups: 0

Topological Properties
Globularity: 0.158261	Sterimol/B1: 3.27329	Sterimol/B2: 3.31921	Sterimol/B3: 3.94513
Sterimol/B4: 5.33953	Sterimol/L: 10.4437

Surface and Volume Properties
Accessible surface: 376.374	Positive charged surface: 207.758	Negative charged surface: 168.616	Volume: 179
Hydrophobic surface: 231.397	Hydrophilic surface: 144.977

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.