MMsINC Database Search


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MMsINC code: MMs01062834

Type: Neutral
Formula: C₁₉H₂₂ClFN₂O₃S

SMILES:

Clc1cc(NC(=O)c2cc(S(=O)(=O)N(CCCC)CC)c(F)cc2)ccc1

InChI:

InChI=1/C19H22ClFN2O3S/c1-3-5-11-23(4-2)27(25,26)18-12-14(9-10-17(18)21)19(24)22-16-8-6-7-15(20)13-16/h6-10,12-13H,3-5,11H2,1-2H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.6971 kcal/mol

Physical Properties
Molecular Weight: 412.913 g/mol	logS: -5.66911	SlogP: 4.5421	Reactive groups: 0

Topological Properties
Globularity: 0.0406389	Sterimol/B1: 2.4142	Sterimol/B2: 3.44179	Sterimol/B3: 4.10455
Sterimol/B4: 9.8343	Sterimol/L: 16.9612

Surface and Volume Properties
Accessible surface: 668.443	Positive charged surface: 356.053	Negative charged surface: 312.39	Volume: 368.375
Hydrophobic surface: 536.458	Hydrophilic surface: 131.985

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.