MMsINC Database Search


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MMsINC code: MMs02556401

Type: Neutral
Formula: C₂₀H₁₉IN₂O₂S

SMILES:

Ic1ccc(S(=O)(=O)N2CCN(CC2)c2c3c(ccc2)cccc3)cc1

InChI:

InChI=1/C20H19IN2O2S/c21-17-8-10-18(11-9-17)26(24,25)23-14-12-22(13-15-23)20-7-3-5-16-4-1-2-6-19(16)20/h1-11H,12-15H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=135.96 kcal/mol

Physical Properties
Molecular Weight: 478.354 g/mol	logS: -6.03843	SlogP: 3.9553	Reactive groups: 0

Topological Properties
Globularity: 0.0767021	Sterimol/B1: 2.77858	Sterimol/B2: 3.61847	Sterimol/B3: 3.68541
Sterimol/B4: 7.20669	Sterimol/L: 18.5804

Surface and Volume Properties
Accessible surface: 635.185	Positive charged surface: 303.223	Negative charged surface: 322.581	Volume: 366
Hydrophobic surface: 572.708	Hydrophilic surface: 62.477

Pharmacophoric Properties
Hydrogen bond donors: 0	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.