MMsINC Database Search


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MMsINC code: MMs00428454

Type: Neutral
Formula: C₁₃H₁₃FN₂O₃S

SMILES:

S(=O)(=O)(NCc1cccnc1)c1cc(F)c(OC)cc1

InChI:

InChI=1/C13H13FN2O3S/c1-19-13-5-4-11(7-12(13)14)20(17,18)16-9-10-3-2-6-15-8-10/h2-8,16H,9H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.5107 kcal/mol

Physical Properties
Molecular Weight: 296.322 g/mol	logS: -2.07798	SlogP: 1.9742	Reactive groups: 0

Topological Properties
Globularity: 0.0865413	Sterimol/B1: 3.0213	Sterimol/B2: 4.17492	Sterimol/B3: 4.252
Sterimol/B4: 6.41136	Sterimol/L: 15.9332

Surface and Volume Properties
Accessible surface: 504.89	Positive charged surface: 312.805	Negative charged surface: 192.085	Volume: 252.25
Hydrophobic surface: 395.464	Hydrophilic surface: 109.426

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	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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Ions/Tautomers related molecules: no related molecules available.