MMsINC Database Search


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

MMsINC code: MMs00180731

Type: Neutral
Formula: C₁₄H₁₃IN₂O₃S

SMILES:

Ic1ccc(NS(=O)(=O)c2ccc(NC(=O)C)cc2)cc1

InChI:

InChI=1/C14H13IN2O3S/c1-10(18)16-12-6-8-14(9-7-12)21(19,20)17-13-4-2-11(15)3-5-13/h2-9,17H,1H3,(H,16,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.4238 kcal/mol

Physical Properties
Molecular Weight: 416.239 g/mol	logS: -4.24769	SlogP: 3.0504	Reactive groups: 0

Topological Properties
Globularity: 0.130127	Sterimol/B1: 3.91908	Sterimol/B2: 3.99133	Sterimol/B3: 5.52697
Sterimol/B4: 6.72576	Sterimol/L: 14.3386

Surface and Volume Properties
Accessible surface: 548.733	Positive charged surface: 244.727	Negative charged surface: 304.006	Volume: 291.875
Hydrophobic surface: 416.131	Hydrophilic surface: 132.602

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.