MMsINC Database Search


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MMsINC code: MMs00935180

Type: Neutral
Formula: C₁₃H₁₃FN₂O₂S

SMILES:

S(=O)(=O)(NCc1ccncc1)c1cc(C)c(F)cc1

InChI:

InChI=1/C13H13FN2O2S/c1-10-8-12(2-3-13(10)14)19(17,18)16-9-11-4-6-15-7-5-11/h2-8,16H,9H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=18.8102 kcal/mol

Physical Properties
Molecular Weight: 280.323 g/mol	logS: -2.18807	SlogP: 2.27402	Reactive groups: 0

Topological Properties
Globularity: 0.112124	Sterimol/B1: 2.93463	Sterimol/B2: 4.05815	Sterimol/B3: 4.57855
Sterimol/B4: 6.14685	Sterimol/L: 14.4827

Surface and Volume Properties
Accessible surface: 487.684	Positive charged surface: 282.828	Negative charged surface: 204.856	Volume: 246
Hydrophobic surface: 387.087	Hydrophilic surface: 100.597

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