MMsINC Database Search


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MMsINC code: MMs00387742

Type: Neutral
Formula: C₁₉H₂₁FN₂O₃S

SMILES:

S(=O)(=O)(N1CC(CCC1)C(=O)NCc1ccccc1F)c1ccccc1

InChI:

InChI=1/C19H21FN2O3S/c20-18-11-5-4-7-15(18)13-21-19(23)16-8-6-12-22(14-16)26(24,25)17-9-2-1-3-10-17/h1-5,7,9-11,16H,6,8,12-14H2,(H,21,23)/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.5352 kcal/mol

Physical Properties
Molecular Weight: 376.452 g/mol	logS: -3.84275	SlogP: 2.8092	Reactive groups: 0

Topological Properties
Globularity: 0.111426	Sterimol/B1: 2.51257	Sterimol/B2: 3.75047	Sterimol/B3: 4.58778
Sterimol/B4: 8.11515	Sterimol/L: 15.6087

Surface and Volume Properties
Accessible surface: 613.43	Positive charged surface: 346.044	Negative charged surface: 267.386	Volume: 340.375
Hydrophobic surface: 516.442	Hydrophilic surface: 96.988

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.