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MMsINC code: MMs01684221

Type: Neutral
Formula: C₁₇H₁₇FN₂O₃S

SMILES:

S(=O)(=O)(N)c1ccc(cc1)C(NC(=O)\C=C\c1ccccc1F)C

InChI:

InChI=1/C17H17FN2O3S/c1-12(13-6-9-15(10-7-13)24(19,22)23)20-17(21)11-8-14-4-2-3-5-16(14)18/h2-12H,1H3,(H,20,21)(H2,19,22,23)/b11-8+/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.5555 kcal/mol

Physical Properties
Molecular Weight: 348.398 g/mol	logS: -4.65353	SlogP: 2.4592	Reactive groups: 0

Topological Properties
Globularity: 0.0363261	Sterimol/B1: 2.12827	Sterimol/B2: 2.32625	Sterimol/B3: 5.21801
Sterimol/B4: 7.33226	Sterimol/L: 18.8205

Surface and Volume Properties
Accessible surface: 603.519	Positive charged surface: 299.888	Negative charged surface: 303.632	Volume: 307.625
Hydrophobic surface: 412.791	Hydrophilic surface: 190.728

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	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

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Ions/Tautomers related molecules

MMs01684222
ENAMINE-ZINC06602978