MMsINC Database Search


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MMsINC code: MMs01288091

Type: Neutral
Formula: C₁₇H₁₇IN₂O₄S

SMILES:

Ic1ccc(NC(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc2)cc1

InChI:

InChI=1/C17H17IN2O4S/c18-14-4-6-15(7-5-14)19-17(21)13-2-1-3-16(12-13)25(22,23)20-8-10-24-11-9-20/h1-7,12H,8-11H2,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.1134 kcal/mol

Physical Properties
Molecular Weight: 472.303 g/mol	logS: -4.55143	SlogP: 2.5644	Reactive groups: 0

Topological Properties
Globularity: 0.0541423	Sterimol/B1: 2.51218	Sterimol/B2: 3.52345	Sterimol/B3: 4.06747
Sterimol/B4: 7.99422	Sterimol/L: 18.9747

Surface and Volume Properties
Accessible surface: 612.383	Positive charged surface: 317.204	Negative charged surface: 295.179	Volume: 340.875
Hydrophobic surface: 511.278	Hydrophilic surface: 101.105

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.