MMsINC Database Search


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MMsINC code: MMs02748104

Type: Neutral
Formula: C₁₈H₁₈ClFN₂O₃S

SMILES:

Clc1ccc(S(=O)(=O)N2CCCC2C(=O)Nc2cc(F)ccc2C)cc1

InChI:

InChI=1/C18H18ClFN2O3S/c1-12-4-7-14(20)11-16(12)21-18(23)17-3-2-10-22(17)26(24,25)15-8-5-13(19)6-9-15/h4-9,11,17H,2-3,10H2,1H3,(H,21,23)/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.7296 kcal/mol

Physical Properties
Molecular Weight: 396.87 g/mol	logS: -5.03699	SlogP: 3.57932	Reactive groups: 0

Topological Properties
Globularity: 0.149595	Sterimol/B1: 2.14392	Sterimol/B2: 4.52403	Sterimol/B3: 6.11823
Sterimol/B4: 7.6645	Sterimol/L: 15.1614

Surface and Volume Properties
Accessible surface: 603.393	Positive charged surface: 297.633	Negative charged surface: 305.761	Volume: 338.625
Hydrophobic surface: 543.013	Hydrophilic surface: 60.38

Pharmacophoric Properties
Hydrogen bond donors: 1	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.