MMsINC Database Search


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MMsINC code: MMs00004981

Type: Neutral
Formula: C₇H₁₀N₂O₂S

SMILES:

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

InChI:

InChI=1/C7H10N2O2S/c1-6-2-4-7(5-3-6)12(10,11)9-8/h2-5,9H,8H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.16 kcal/mol

Physical Properties
Molecular Weight: 186.235 g/mol	logS: -2.06534	SlogP: 0.14702	Reactive groups: 0

Topological Properties
Globularity: 0.109151	Sterimol/B1: 2.88841	Sterimol/B2: 3.31985	Sterimol/B3: 3.97038
Sterimol/B4: 4.09784	Sterimol/L: 10.7136

Surface and Volume Properties
Accessible surface: 365.287	Positive charged surface: 198.911	Negative charged surface: 166.376	Volume: 161.375
Hydrophobic surface: 210.683	Hydrophilic surface: 154.604

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.