MMsINC Database Search


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MMsINC code: MMs00003176

Type: Neutral
Formula: C₉H₁₄N₂O₂S

SMILES:

S(=O)(=O)(NN)c1c(cc(cc1C)C)C

InChI:

InChI=1/C9H14N2O2S/c1-6-4-7(2)9(8(3)5-6)14(12,13)11-10/h4-5,11H,10H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.7215 kcal/mol

Physical Properties
Molecular Weight: 214.289 g/mol	logS: -2.38628	SlogP: 0.76386	Reactive groups: 0

Topological Properties
Globularity: 0.146587	Sterimol/B1: 3.15317	Sterimol/B2: 3.7466	Sterimol/B3: 4.32808
Sterimol/B4: 5.1618	Sterimol/L: 10.6663

Surface and Volume Properties
Accessible surface: 392.97	Positive charged surface: 231.807	Negative charged surface: 161.163	Volume: 193.375
Hydrophobic surface: 260.303	Hydrophilic surface: 132.667

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.