MMsINC Database Search


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MMsINC code: MMs02686267

Type: Neutral
Formula: C₁₆H₁₇ClN₂O₂S

SMILES:

Clc1ccc(S(=O)(=O)N2CCCCC2c2cccnc2)cc1

InChI:

InChI=1/C16H17ClN2O2S/c17-14-6-8-15(9-7-14)22(20,21)19-11-2-1-5-16(19)13-4-3-10-18-12-13/h3-4,6-10,12,16H,1-2,5,11H2/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.0842 kcal/mol

Physical Properties
Molecular Weight: 336.843 g/mol	logS: -3.29664	SlogP: 3.7464	Reactive groups: 0

Topological Properties
Globularity: 0.132594	Sterimol/B1: 2.987	Sterimol/B2: 3.1934	Sterimol/B3: 4.58548
Sterimol/B4: 8.02372	Sterimol/L: 13.9504

Surface and Volume Properties
Accessible surface: 509.481	Positive charged surface: 291.957	Negative charged surface: 217.523	Volume: 294.625
Hydrophobic surface: 453.76	Hydrophilic surface: 55.721

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.