MMsINC Database Search


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MMsINC code: MMs00249699

Type: Ionized
Formula: C₁₇H₁₇FN₃O₅S₂-

SMILES:

S(=O)(=O)(N1CCN(CC1)C(=O)c1ccccc1F)c1ccc(S(=O)([O-])=[NH])cc
1

InChI:

InChI=1/C17H17FN3O5S2/c18-16-4-2-1-3-15(16)17(22)20-9-11-21(12-10-20)28(25,26)14-7-5-13(6-8-14)27(19,23)24/h1-8H,9-12H2,(H-,19,23,24)/q-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.7769 kcal/mol

Physical Properties
Molecular Weight: 426.469 g/mol	logS: -3.82774	SlogP: 0.944	Reactive groups: 0

Topological Properties
Globularity: 0.109206	Sterimol/B1: 3.95289	Sterimol/B2: 4.5335	Sterimol/B3: 4.8838
Sterimol/B4: 6.34711	Sterimol/L: 17.1499

Surface and Volume Properties
Accessible surface: 623.765	Positive charged surface: 294.482	Negative charged surface: 329.283	Volume: 346.875
Hydrophobic surface: 425.732	Hydrophilic surface: 198.033

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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:

MMs00249698
ASINEX-ZINC01367843