MMsINC Database Search


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MMsINC code: MMs02885291

Type: Neutral
Formula: C₂₂H₂₁IN₂O₃S

SMILES:

Ic1ccccc1N(S(=O)(=O)C)CC(O)Cn1c2c(c3c1cccc3)cccc2

InChI:

InChI=1/C22H21IN2O3S/c1-29(27,28)25(22-13-7-4-10-19(22)23)15-16(26)14-24-20-11-5-2-8-17(20)18-9-3-6-12-21(18)24/h2-13,16,26H,14-15H2,1H3/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.2 kcal/mol

Physical Properties
Molecular Weight: 520.391 g/mol	logS: -5.91235	SlogP: 4.4926	Reactive groups: 0

Topological Properties
Globularity: 0.0989151	Sterimol/B1: 2.98629	Sterimol/B2: 3.35435	Sterimol/B3: 5.32532
Sterimol/B4: 8.61467	Sterimol/L: 14.6177

Surface and Volume Properties
Accessible surface: 648.482	Positive charged surface: 321.065	Negative charged surface: 317.206	Volume: 401.25
Hydrophobic surface: 599.914	Hydrophilic surface: 48.568

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.