MMsINC Database Search


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MMsINC code: MMs01627753

Type: Neutral
Formula: C₁₉H₂₁FN₂O₃S

SMILES:

S(=O)(=O)(N1CCN(CC1)C(=O)c1ccc(cc1)CC)c1ccc(F)cc1

InChI:

InChI=1/C19H21FN2O3S/c1-2-15-3-5-16(6-4-15)19(23)21-11-13-22(14-12-21)26(24,25)18-9-7-17(20)8-10-18/h3-10H,2,11-14H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.0545 kcal/mol

Physical Properties
Molecular Weight: 376.452 g/mol	logS: -4.56588	SlogP: 2.53477	Reactive groups: 0

Topological Properties
Globularity: 0.0760057	Sterimol/B1: 4.02882	Sterimol/B2: 4.21291	Sterimol/B3: 4.43953
Sterimol/B4: 5.91794	Sterimol/L: 17.9459

Surface and Volume Properties
Accessible surface: 616.481	Positive charged surface: 359.461	Negative charged surface: 257.02	Volume: 340
Hydrophobic surface: 509.917	Hydrophilic surface: 106.564

Pharmacophoric Properties
Hydrogen bond donors: 0	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.