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MMsINC code: MMs03914191

Type: Ionized
Formula: C₁₄H₁₄IN₂O₄S-

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)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.0225 kcal/mol

Physical Properties
Molecular Weight: 433.246 g/mol	logS: -5.16165	SlogP: 1.707	Reactive groups: 1

Topological Properties
Globularity: 0.0363179	Sterimol/B1: 2.56227	Sterimol/B2: 3.11434	Sterimol/B3: 4.1785
Sterimol/B4: 8.61356	Sterimol/L: 15.7974

Surface and Volume Properties
Accessible surface: 549.324	Positive charged surface: 233.014	Negative charged surface: 306.931	Volume: 302.125
Hydrophobic surface: 408.457	Hydrophilic surface: 140.867

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	Acid groups: 3	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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Parent related molecule:

MMs03914190
SIAL-ZINC02242748