MMsINC Database Search


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MMsINC code: MMs00476935

Type: Neutral
Formula: C₁₈H₁₈ClFN₂O₃S

SMILES:

Clc1ccc(S(=O)(=O)N2CCCC2C(=O)Nc2ccc(F)cc2C)cc1

InChI:

InChI=1/C18H18ClFN2O3S/c1-12-11-14(20)6-9-16(12)21-18(23)17-3-2-10-22(17)26(24,25)15-7-4-13(19)5-8-15/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)=88.0273 kcal/mol

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

Topological Properties
Globularity: 0.147614	Sterimol/B1: 2.14042	Sterimol/B2: 4.57874	Sterimol/B3: 6.13308
Sterimol/B4: 7.62973	Sterimol/L: 15.3962

Surface and Volume Properties
Accessible surface: 602.995	Positive charged surface: 296.983	Negative charged surface: 306.012	Volume: 338.25
Hydrophobic surface: 542.648	Hydrophilic surface: 60.347

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.