MMsINC Database Search


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MMsINC code: MMs01571843

Type: Neutral
Formula: C₁₉H₂₂ClFN₂O₃S

SMILES:

Clc1ccc(cc1)CCNC(=O)c1cc(S(=O)(=O)N(CC)CC)c(F)cc1

InChI:

InChI=1/C19H22ClFN2O3S/c1-3-23(4-2)27(25,26)18-13-15(7-10-17(18)21)19(24)22-12-11-14-5-8-16(20)9-6-14/h5-10,13H,3-4,11-12H2,1-2H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.8905 kcal/mol

Physical Properties
Molecular Weight: 412.913 g/mol	logS: -4.95763	SlogP: 3.48207	Reactive groups: 0

Topological Properties
Globularity: 0.0456914	Sterimol/B1: 2.26966	Sterimol/B2: 3.82082	Sterimol/B3: 5.69678
Sterimol/B4: 6.27724	Sterimol/L: 20.4707

Surface and Volume Properties
Accessible surface: 661.106	Positive charged surface: 351.935	Negative charged surface: 309.171	Volume: 370.5
Hydrophobic surface: 525.416	Hydrophilic surface: 135.69

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.