MMsINC Database Search


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MMsINC code: MMs01640051

Type: Neutral
Formula: C₁₈H₁₈ClFN₂O₄S

SMILES:

Clc1cccc(F)c1COc1ccc(S(=O)(=O)N2CCCC2)cc1C(=O)N

InChI:

InChI=1/C18H18ClFN2O4S/c19-15-4-3-5-16(20)14(15)11-26-17-7-6-12(10-13(17)18(21)23)27(24,25)22-8-1-2-9-22/h3-7,10H,1-2,8-9,11H2,(H2,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.3914 kcal/mol

Physical Properties
Molecular Weight: 412.869 g/mol	logS: -4.95049	SlogP: 3.2079	Reactive groups: 0

Topological Properties
Globularity: 0.0979465	Sterimol/B1: 3.31004	Sterimol/B2: 3.61973	Sterimol/B3: 5.45543
Sterimol/B4: 6.23508	Sterimol/L: 17.6447

Surface and Volume Properties
Accessible surface: 631.656	Positive charged surface: 343.884	Negative charged surface: 287.772	Volume: 344.25
Hydrophobic surface: 475.215	Hydrophilic surface: 156.441

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.