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PUBCHEM-ZINC00987854

MMsINC code: MMs02750343

Type: Neutral
Formula: C₅H₅IN₂O₂S

SMILES:

Ic1cccnc1S(=O)(=O)N

InChI:

InChI=1/C5H5IN2O2S/c6-4-2-1-3-8-5(4)11(7,9)10/h1-3H,(H2,7,9,10)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.9276 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 284.077 g/mol	logS: -1.65613	SlogP: 0.3336	Reactive groups: 0

Topological Properties
Globularity: 0.0546916	Sterimol/B1: 2.4442	Sterimol/B2: 3.49854	Sterimol/B3: 3.51172
Sterimol/B4: 5.96917	Sterimol/L: 9.99322

Surface and Volume Properties
Accessible surface: 347.746	Positive charged surface: 153.009	Negative charged surface: 194.737	Volume: 155.125
Hydrophobic surface: 213.738	Hydrophilic surface: 134.008

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

MMs02750344
PUBCHEM-ZINC00987854