MMsINC Database Search


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MMsINC code: MMs01725714

Type: Neutral
Formula: C₄H₃IN₂OS

SMILES:

IC1=CNC(=S)NC1=O

InChI:

InChI=1/C4H3IN2OS/c5-2-1-6-4(9)7-3(2)8/h1H,(H2,6,7,8,9)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-0.711272 kcal/mol

Physical Properties
Molecular Weight: 254.051 g/mol	logS: -3.52183	SlogP: 0.376	Reactive groups: 0

Topological Properties
Globularity: 4.14639e-07	Sterimol/B1: 2.35692	Sterimol/B2: 2.35908	Sterimol/B3: 2.42988
Sterimol/B4: 5.18931	Sterimol/L: 11.2203

Surface and Volume Properties
Accessible surface: 312.492	Positive charged surface: 89.2215	Negative charged surface: 223.27	Volume: 136.5
Hydrophobic surface: 139.368	Hydrophilic surface: 173.124

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.