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MMsINC code: MMs03914190

Type: Neutral
Formula: C₁₄H₁₅IN₂O₄S

SMILES:

ICC(=O)NCCNc1c2c(ccc1)cccc2S(O)(=O)=O

InChI:

InChI=1/C14H15IN2O4S/c15-9-13(18)17-8-7-16-11-5-1-3-10-4-2-6-12(14(10)11)22(19,20)21/h1-6,16H,7-9H2,(H,17,18)(H,19,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.5206 kcal/mol

Physical Properties
Molecular Weight: 434.254 g/mol	logS: -5.09013	SlogP: 1.4839	Reactive groups: 1

Topological Properties
Globularity: 0.0386134	Sterimol/B1: 2.56123	Sterimol/B2: 3.34988	Sterimol/B3: 3.47966
Sterimol/B4: 8.28922	Sterimol/L: 17.2481

Surface and Volume Properties
Accessible surface: 556.723	Positive charged surface: 263.36	Negative charged surface: 282.779	Volume: 297.625
Hydrophobic surface: 418.331	Hydrophilic surface: 138.392

Pharmacophoric Properties
Hydrogen bond donors: 5	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

MMs03914191
SIAL-ZINC02242748