MMsINC Database Search


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MMsINC code: MMs00057297

Type: Neutral
Formula: C₈H₁₂N₂O₃S

SMILES:

S(=O)(=O)(N(C)C)c1cc(N)c(O)cc1

InChI:

InChI=1/C8H12N2O3S/c1-10(2)14(12,13)6-3-4-8(11)7(9)5-6/h3-5,11H,9H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.0235 kcal/mol

Physical Properties
Molecular Weight: 216.261 g/mol	logS: -0.65737	SlogP: 0.2247	Reactive groups: 0

Topological Properties
Globularity: 0.10218	Sterimol/B1: 2.4736	Sterimol/B2: 2.67349	Sterimol/B3: 4.33058
Sterimol/B4: 5.6851	Sterimol/L: 11.5119

Surface and Volume Properties
Accessible surface: 397.761	Positive charged surface: 275.649	Negative charged surface: 122.112	Volume: 187.625
Hydrophobic surface: 237.414	Hydrophilic surface: 160.347

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.