MMsINC Database Search


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MMsINC code: MMs01523631

Type: Neutral
Formula: C₁₈H₁₈ClFN₂O₄S

SMILES:

Clc1ccc(S(=O)(=O)N2CCN(CC2)C(=O)COc2cc(F)ccc2)cc1

InChI:

InChI=1/C18H18ClFN2O4S/c19-14-4-6-17(7-5-14)27(24,25)22-10-8-21(9-11-22)18(23)13-26-16-3-1-2-15(20)12-16/h1-7,12H,8-11,13H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.9735 kcal/mol

Physical Properties
Molecular Weight: 412.869 g/mol	logS: -4.38785	SlogP: 2.391	Reactive groups: 0

Topological Properties
Globularity: 0.0649487	Sterimol/B1: 3.2737	Sterimol/B2: 4.46486	Sterimol/B3: 5.28313
Sterimol/B4: 5.44628	Sterimol/L: 18.96

Surface and Volume Properties
Accessible surface: 634.911	Positive charged surface: 317.526	Negative charged surface: 317.385	Volume: 345.375
Hydrophobic surface: 541.086	Hydrophilic surface: 93.825

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.