MMsINC Database Search


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MMsINC code: MMs00175605

Type: Ionized
Formula: C₁₇H₁₄FN₂O₄S-

SMILES:

S(=O)(=O)(NC(Cc1c2c([nH]c1)cccc2)C(=O)[O-])c1ccc(F)cc1

InChI:

InChI=1/C17H15FN2O4S/c18-12-5-7-13(8-6-12)25(23,24)20-16(17(21)22)9-11-10-19-15-4-2-1-3-14(11)15/h1-8,10,16,19-20H,9H2,(H,21,22)/p-1/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.6072 kcal/mol

Physical Properties
Molecular Weight: 361.373 g/mol	logS: -3.8934	SlogP: 0.94647	Reactive groups: 0

Topological Properties
Globularity: 0.147953	Sterimol/B1: 2.49304	Sterimol/B2: 3.93601	Sterimol/B3: 4.24979
Sterimol/B4: 6.87595	Sterimol/L: 15.108

Surface and Volume Properties
Accessible surface: 547.76	Positive charged surface: 257.941	Negative charged surface: 287.052	Volume: 305.75
Hydrophobic surface: 380.646	Hydrophilic surface: 167.114

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 2	Basic groups: 0
Chiral centers: 1

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:

MMs00175604
ASINEX-ZINC00811636