MMsINC Database Search


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MMsINC code: MMs02365770

Type: Neutral
Formula: C₉H₁₂N₂O₂S

SMILES:

S(=O)(=O)(C)c1ccc(cc1)C(NN)=C

InChI:

InChI=1/C9H12N2O2S/c1-7(11-10)8-3-5-9(6-4-8)14(2,12)13/h3-6,11H,1,10H2,2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.6717 kcal/mol

Physical Properties
Molecular Weight: 212.273 g/mol	logS: -1.7322	SlogP: 0.5241	Reactive groups: 1

Topological Properties
Globularity: 0.0477477	Sterimol/B1: 2.03287	Sterimol/B2: 3.40233	Sterimol/B3: 4.06414
Sterimol/B4: 4.16258	Sterimol/L: 13.3341

Surface and Volume Properties
Accessible surface: 398.767	Positive charged surface: 208.585	Negative charged surface: 190.181	Volume: 192
Hydrophobic surface: 215.266	Hydrophilic surface: 183.501

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.