MMsINC Database Search


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MMsINC code: MMs01501460

Type: Neutral
Formula: C₂₀H₂₂ClFN₂O₄S

SMILES:

Clc1ccc(OC(C(=O)N2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)(C)C)cc1

InChI:

InChI=1/C20H22ClFN2O4S/c1-20(2,28-17-7-3-15(21)4-8-17)19(25)23-11-13-24(14-12-23)29(26,27)18-9-5-16(22)6-10-18/h3-10H,11-14H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=141.369 kcal/mol

Physical Properties
Molecular Weight: 440.923 g/mol	logS: -5.04227	SlogP: 3.1696	Reactive groups: 0

Topological Properties
Globularity: 0.181053	Sterimol/B1: 3.99383	Sterimol/B2: 4.09713	Sterimol/B3: 5.23107
Sterimol/B4: 6.47191	Sterimol/L: 14.9908

Surface and Volume Properties
Accessible surface: 627.286	Positive charged surface: 315.999	Negative charged surface: 311.287	Volume: 375
Hydrophobic surface: 515.171	Hydrophilic surface: 112.115

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.