MMsINC Database Search


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MMsINC code: MMs01238882

Type: Ionized
Formula: C₁₅H₁₄IN₂O₃S-

SMILES:

Ic1cc(ccc1)C(=O)NCCc1ccc(S(=O)([O-])=[NH])cc1

InChI:

InChI=1/C15H15IN2O3S/c16-13-3-1-2-12(10-13)15(19)18-9-8-11-4-6-14(7-5-11)22(17,20)21/h1-7,10H,8-9H2,(H3,17,18,19,20,21)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.4749 kcal/mol

Physical Properties
Molecular Weight: 429.258 g/mol	logS: -4.6029	SlogP: 2.23527	Reactive groups: 0

Topological Properties
Globularity: 0.0228598	Sterimol/B1: 2.80088	Sterimol/B2: 3.14737	Sterimol/B3: 3.23363
Sterimol/B4: 6.64735	Sterimol/L: 18.5168

Surface and Volume Properties
Accessible surface: 596.324	Positive charged surface: 244.414	Negative charged surface: 351.91	Volume: 307.25
Hydrophobic surface: 445.507	Hydrophilic surface: 150.817

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:

MMs01238881
ENAMINE-ZINC01180655