MMsINC Database Search


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MMsINC code: MMs03339397

Type: Neutral
Formula: C₁₇H₁₈ClFN₂O₄S

SMILES:

Clc1ccc(S(=O)(=O)Nc2ccc(F)cc2)cc1C(=O)NC(CC)CO

InChI:

InChI=1/C17H18ClFN2O4S/c1-2-12(10-22)20-17(23)15-9-14(7-8-16(15)18)26(24,25)21-13-5-3-11(19)4-6-13/h3-9,12,21-22H,2,10H2,1H3,(H,20,23)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.0419 kcal/mol

Physical Properties
Molecular Weight: 400.858 g/mol	logS: -4.54856	SlogP: 2.7806	Reactive groups: 0

Topological Properties
Globularity: 0.202151	Sterimol/B1: 3.49427	Sterimol/B2: 3.70061	Sterimol/B3: 5.19844
Sterimol/B4: 8.23953	Sterimol/L: 13.0363

Surface and Volume Properties
Accessible surface: 584.635	Positive charged surface: 314.703	Negative charged surface: 269.931	Volume: 338.25
Hydrophobic surface: 423.587	Hydrophilic surface: 161.048

Pharmacophoric Properties
Hydrogen bond donors: 3	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.