MMsINC Database Search


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MMsINC code: MMs00661888

Type: Neutral
Formula: C₂₂H₂₀IN₃O₂S

SMILES:

Ic1cc(ccc1)C(=O)Nc1ccc(N2CCN(CC2)C(=O)c2sccc2)cc1

InChI:

InChI=1/C22H20IN3O2S/c23-17-4-1-3-16(15-17)21(27)24-18-6-8-19(9-7-18)25-10-12-26(13-11-25)22(28)20-5-2-14-29-20/h1-9,14-15H,10-13H2,(H,24,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=198.528 kcal/mol

Physical Properties
Molecular Weight: 517.391 g/mol	logS: -6.06379	SlogP: 4.5674	Reactive groups: 0

Topological Properties
Globularity: 0.0269622	Sterimol/B1: 3.02634	Sterimol/B2: 3.05994	Sterimol/B3: 3.93883
Sterimol/B4: 6.51026	Sterimol/L: 21.8175

Surface and Volume Properties
Accessible surface: 704.288	Positive charged surface: 344.996	Negative charged surface: 359.292	Volume: 398.875
Hydrophobic surface: 620.774	Hydrophilic surface: 83.514

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 1	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.