MMsINC Database Search


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MMsINC code: MMs01502676

Type: Neutral
Formula: C₁₈H₁₉IN₂O₄S

SMILES:

Ic1ccccc1NC(=O)c1cc(S(=O)(=O)N2CCOCC2)c(cc1)C

InChI:

InChI=1/C18H19IN2O4S/c1-13-6-7-14(18(22)20-16-5-3-2-4-15(16)19)12-17(13)26(23,24)21-8-10-25-11-9-21/h2-7,12H,8-11H2,1H3,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.733 kcal/mol

Physical Properties
Molecular Weight: 486.33 g/mol	logS: -4.7119	SlogP: 2.87282	Reactive groups: 0

Topological Properties
Globularity: 0.0312801	Sterimol/B1: 2.71161	Sterimol/B2: 3.20925	Sterimol/B3: 4.01051
Sterimol/B4: 7.20669	Sterimol/L: 18.1679

Surface and Volume Properties
Accessible surface: 613.591	Positive charged surface: 322.411	Negative charged surface: 291.18	Volume: 355.75
Hydrophobic surface: 518.199	Hydrophilic surface: 95.392

Pharmacophoric Properties
Hydrogen bond donors: 1	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.