MMsINC Database Search


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MMsINC code: MMs01243635

Type: Neutral
Formula: C₇H₁₀N₂O₂S

SMILES:

S(=O)(=O)(NC)c1ccc(N)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=9.33426 kcal/mol

Physical Properties
Molecular Weight: 186.235 g/mol	logS: -0.94374	SlogP: 0.1769	Reactive groups: 0

Topological Properties
Globularity: 0.118539	Sterimol/B1: 2.37107	Sterimol/B2: 2.65849	Sterimol/B3: 4.63963
Sterimol/B4: 4.92025	Sterimol/L: 10.7144

Surface and Volume Properties
Accessible surface: 363.669	Positive charged surface: 229.44	Negative charged surface: 134.229	Volume: 160.5
Hydrophobic surface: 210.902	Hydrophilic surface: 152.767

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