MMsINC Database Search


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MMsINC code: MMs00164424

Type: Neutral
Formula: C₁₉H₂₁FN₂O₃S

SMILES:

S(=O)(=O)(N1CCC(CC1)C(=O)Nc1cc(F)ccc1)c1ccc(cc1)C

InChI:

InChI=1/C19H21FN2O3S/c1-14-5-7-18(8-6-14)26(24,25)22-11-9-15(10-12-22)19(23)21-17-4-2-3-16(20)13-17/h2-8,13,15H,9-12H2,1H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.3043 kcal/mol

Physical Properties
Molecular Weight: 376.452 g/mol	logS: -4.37263	SlogP: 3.17352	Reactive groups: 0

Topological Properties
Globularity: 0.043788	Sterimol/B1: 2.51788	Sterimol/B2: 2.84897	Sterimol/B3: 5.40465
Sterimol/B4: 5.40599	Sterimol/L: 20.3654

Surface and Volume Properties
Accessible surface: 624.134	Positive charged surface: 354.272	Negative charged surface: 269.863	Volume: 340.375
Hydrophobic surface: 537.922	Hydrophilic surface: 86.212

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.