MMsINC Database Search


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MMsINC code: MMs00671871

Type: Neutral
Formula: C₁₅H₁₄IN₃OS

SMILES:

Ic1ccc(nc1)NC(=S)NC(=O)c1ccc(cc1)CC

InChI:

InChI=1/C15H14IN3OS/c1-2-10-3-5-11(6-4-10)14(20)19-15(21)18-13-8-7-12(16)9-17-13/h3-9H,2H2,1H3,(H2,17,18,19,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.095 kcal/mol

Physical Properties
Molecular Weight: 411.267 g/mol	logS: -5.85214	SlogP: 3.37537	Reactive groups: 0

Topological Properties
Globularity: 0.0132199	Sterimol/B1: 2.06118	Sterimol/B2: 3.38249	Sterimol/B3: 3.5054
Sterimol/B4: 4.80411	Sterimol/L: 20.1783

Surface and Volume Properties
Accessible surface: 573.179	Positive charged surface: 284.017	Negative charged surface: 289.163	Volume: 302.625
Hydrophobic surface: 431.984	Hydrophilic surface: 141.195

Pharmacophoric Properties
Hydrogen bond donors: 2	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.