MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs01276755

Type: Neutral
Formula: C₁₈H₁₉IN₂O₃S

SMILES:

Ic1cc(NC(=O)C2N(S(=O)(=O)CC)Cc3c(C2)cccc3)ccc1

InChI:

InChI=1/C18H19IN2O3S/c1-2-25(23,24)21-12-14-7-4-3-6-13(14)10-17(21)18(22)20-16-9-5-8-15(19)11-16/h3-9,11,17H,2,10,12H2,1H3,(H,20,22)/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.9049 kcal/mol

Physical Properties
Molecular Weight: 470.331 g/mol	logS: -4.74151	SlogP: 3.27267	Reactive groups: 0

Topological Properties
Globularity: 0.138926	Sterimol/B1: 2.31026	Sterimol/B2: 2.9757	Sterimol/B3: 5.56998
Sterimol/B4: 7.64335	Sterimol/L: 17.6159

Surface and Volume Properties
Accessible surface: 610.79	Positive charged surface: 308.177	Negative charged surface: 302.613	Volume: 350.875
Hydrophobic surface: 522.571	Hydrophilic surface: 88.219

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: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.