MMsINC Database Search


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MMsINC code: MMs00251960

Type: Neutral
Formula: C₁₉H₂₀ClFN₂O₃S

SMILES:

Clc1ccc(cc1)CCNC(=O)C1N(S(=O)(=O)c2ccc(F)cc2)CCC1

InChI:

InChI=1/C19H20ClFN2O3S/c20-15-5-3-14(4-6-15)11-12-22-19(24)18-2-1-13-23(18)27(25,26)17-9-7-16(21)8-10-17/h3-10,18H,1-2,11-13H2,(H,22,24)/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.2077 kcal/mol

Physical Properties
Molecular Weight: 410.897 g/mol	logS: -4.88203	SlogP: 2.99107	Reactive groups: 0

Topological Properties
Globularity: 0.0570423	Sterimol/B1: 3.61825	Sterimol/B2: 4.53917	Sterimol/B3: 4.86999
Sterimol/B4: 5.69352	Sterimol/L: 19.7972

Surface and Volume Properties
Accessible surface: 655.165	Positive charged surface: 341.418	Negative charged surface: 313.747	Volume: 357.75
Hydrophobic surface: 578.181	Hydrophilic surface: 76.984

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.