MMsINC Database Search


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MMsINC code: MMs01534049

Type: Neutral
Formula: C₉H₁₀N₂O₃S

SMILES:

S(=O)(=O)(CC)c1cc2nc(oc2cc1)N

InChI:

InChI=1/C9H10N2O3S/c1-2-15(12,13)6-3-4-8-7(5-6)11-9(10)14-8/h3-5H,2H2,1H3,(H2,10,11)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=13.3883 kcal/mol

Physical Properties
Molecular Weight: 226.256 g/mol	logS: -2.80541	SlogP: 1.2036	Reactive groups: 0

Topological Properties
Globularity: 0.0522148	Sterimol/B1: 2.44056	Sterimol/B2: 2.53874	Sterimol/B3: 4.05056
Sterimol/B4: 5.02701	Sterimol/L: 13.5912

Surface and Volume Properties
Accessible surface: 404.72	Positive charged surface: 236.197	Negative charged surface: 168.523	Volume: 189.375
Hydrophobic surface: 195.115	Hydrophilic surface: 209.605

Pharmacophoric Properties
Hydrogen bond donors: 1	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.