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MMsINC code: MMs00211806

Type: Ionized
Formula: C₁₄H₁₂IN₂O₃S-

SMILES:

Ic1cc(ccc1)C(=O)NCc1ccc(S(=O)([O-])=[NH])cc1

InChI:

InChI=1/C14H13IN2O3S/c15-12-3-1-2-11(8-12)14(18)17-9-10-4-6-13(7-5-10)21(16,19)20/h1-8H,9H2,(H3,16,17,18,19,20)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.5449 kcal/mol

Physical Properties
Molecular Weight: 415.231 g/mol	logS: -4.54143	SlogP: 2.4592	Reactive groups: 0

Topological Properties
Globularity: 0.058455	Sterimol/B1: 3.12656	Sterimol/B2: 4.14344	Sterimol/B3: 4.25474
Sterimol/B4: 6.25326	Sterimol/L: 16.6081

Surface and Volume Properties
Accessible surface: 561.141	Positive charged surface: 217.139	Negative charged surface: 344.002	Volume: 289.75
Hydrophobic surface: 405.859	Hydrophilic surface: 155.282

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

search links for this molecule:

Parent related molecule:

MMs00211805
ASINEX-ZINC00898131