MMsINC Database Search


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MMsINC code: MMs00185332

Type: Neutral
Formula: C₁₄H₁₁IN₂O₂S

SMILES:

Ic1cc(C)c(S(=O)(=O)n2c3c(nc2)cccc3)cc1

InChI:

InChI=1/C14H11IN2O2S/c1-10-8-11(15)6-7-14(10)20(18,19)17-9-16-12-4-2-3-5-13(12)17/h2-9H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.7579 kcal/mol

Physical Properties
Molecular Weight: 398.224 g/mol	logS: -4.89753	SlogP: 3.18632	Reactive groups: 0

Topological Properties
Globularity: 0.208732	Sterimol/B1: 2.70122	Sterimol/B2: 3.58066	Sterimol/B3: 5.39915
Sterimol/B4: 6.70031	Sterimol/L: 13.2603

Surface and Volume Properties
Accessible surface: 495.092	Positive charged surface: 201.081	Negative charged surface: 294.01	Volume: 274.875
Hydrophobic surface: 412.357	Hydrophilic surface: 82.735

Pharmacophoric Properties
Hydrogen bond donors: 0	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

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Ions/Tautomers related molecules: no related molecules available.