MMsINC Database Search


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MMsINC code: MMs01501473

Type: Neutral
Formula: C₁₉H₂₀ClFN₂O₄S

SMILES:

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

InChI:

InChI=1/C19H20ClFN2O4S/c1-14(27-17-6-2-15(20)3-7-17)19(24)22-10-12-23(13-11-22)28(25,26)18-8-4-16(21)5-9-18/h2-9,14H,10-13H2,1H3/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.132 kcal/mol

Physical Properties
Molecular Weight: 426.896 g/mol	logS: -4.71506	SlogP: 2.7795	Reactive groups: 0

Topological Properties
Globularity: 0.0880738	Sterimol/B1: 2.73658	Sterimol/B2: 3.34691	Sterimol/B3: 5.22072
Sterimol/B4: 7.18523	Sterimol/L: 17.9235

Surface and Volume Properties
Accessible surface: 650.993	Positive charged surface: 326.48	Negative charged surface: 324.513	Volume: 362
Hydrophobic surface: 542.826	Hydrophilic surface: 108.167

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