MMsINC Database Search


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MMsINC code: MMs03003268

Type: Neutral
Formula: C₁₃H₁₁IN₂S

SMILES:

Ic1ccccc1NC(=S)Nc1ccccc1

InChI:

InChI=1/C13H11IN2S/c14-11-8-4-5-9-12(11)16-13(17)15-10-6-2-1-3-7-10/h1-9H,(H2,15,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.936 kcal/mol

Physical Properties
Molecular Weight: 354.215 g/mol	logS: -5.46021	SlogP: 4.1001	Reactive groups: 0

Topological Properties
Globularity: 0.0762579	Sterimol/B1: 2.99984	Sterimol/B2: 3.52579	Sterimol/B3: 3.7003
Sterimol/B4: 5.86716	Sterimol/L: 14.3834

Surface and Volume Properties
Accessible surface: 483.965	Positive charged surface: 212.163	Negative charged surface: 271.802	Volume: 254.25
Hydrophobic surface: 411.014	Hydrophilic surface: 72.951

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	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.