MMsINC Database Search


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MMsINC code: MMs03743602

Type: Neutral
Formula: C₁₈H₁₆IN₃O₂S

SMILES:

Ic1cc2c(nc(SCC(=O)NCCc3ccccc3)nc2O)cc1

InChI:

InChI=1/C18H16IN3O2S/c19-13-6-7-15-14(10-13)17(24)22-18(21-15)25-11-16(23)20-9-8-12-4-2-1-3-5-12/h1-7,10H,8-9,11H2,(H,20,23)(H,21,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.8529 kcal/mol

Physical Properties
Molecular Weight: 465.315 g/mol	logS: -6.70033	SlogP: 3.39097	Reactive groups: 0

Topological Properties
Globularity: 0.0221092	Sterimol/B1: 3.60555	Sterimol/B2: 3.6855	Sterimol/B3: 3.86743
Sterimol/B4: 4.69667	Sterimol/L: 22.9771

Surface and Volume Properties
Accessible surface: 663.299	Positive charged surface: 327.286	Negative charged surface: 331.176	Volume: 350.75
Hydrophobic surface: 483.478	Hydrophilic surface: 179.821

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.