MMsINC Database Search


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MMsINC code: MMs02059688

Type: Neutral
Formula: C₁₉H₂₁FN₂O₃S

SMILES:

S(=O)(=O)(N1CCCC1CNC(=O)c1ccc(F)cc1)c1ccc(cc1)C

InChI:

InChI=1/C19H21FN2O3S/c1-14-4-10-18(11-5-14)26(24,25)22-12-2-3-17(22)13-21-19(23)15-6-8-16(20)9-7-15/h4-11,17H,2-3,12-13H2,1H3,(H,21,23)/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.5137 kcal/mol

Physical Properties
Molecular Weight: 376.452 g/mol	logS: -4.56019	SlogP: 2.71722	Reactive groups: 0

Topological Properties
Globularity: 0.104628	Sterimol/B1: 2.98642	Sterimol/B2: 4.10093	Sterimol/B3: 4.48393
Sterimol/B4: 5.43374	Sterimol/L: 18.2451

Surface and Volume Properties
Accessible surface: 606.579	Positive charged surface: 335.938	Negative charged surface: 270.641	Volume: 342.125
Hydrophobic surface: 526.482	Hydrophilic surface: 80.097

Pharmacophoric Properties
Hydrogen bond donors: 1	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: no related molecules available.