MMsINC Database Search


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MMsINC code: MMs02777212

Type: Neutral
Formula: C₉H₁₁IN₂O₃S

SMILES:

Ic1ccc(N(S(=O)(=O)C)CC(=O)N)cc1

InChI:

InChI=1/C9H11IN2O3S/c1-16(14,15)12(6-9(11)13)8-4-2-7(10)3-5-8/h2-5H,6H2,1H3,(H2,11,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.153 kcal/mol

Physical Properties
Molecular Weight: 354.168 g/mol	logS: -2.56852	SlogP: 0.5425	Reactive groups: 0

Topological Properties
Globularity: 0.265453	Sterimol/B1: 2.33593	Sterimol/B2: 3.44892	Sterimol/B3: 3.9319
Sterimol/B4: 7.6896	Sterimol/L: 12.5706

Surface and Volume Properties
Accessible surface: 455.504	Positive charged surface: 206.412	Negative charged surface: 249.092	Volume: 229.625
Hydrophobic surface: 301.738	Hydrophilic surface: 153.766

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.