MMsINC Database Search


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MMsINC code: MMs00903058

Type: Neutral
Formula: C₁₇H₁₆ClFN₂O₄S

SMILES:

Clc1ccccc1NC(=O)c1cc(S(=O)(=O)N2CCOCC2)c(F)cc1

InChI:

InChI=1/C17H16ClFN2O4S/c18-13-3-1-2-4-15(13)20-17(22)12-5-6-14(19)16(11-12)26(23,24)21-7-9-25-10-8-21/h1-6,11H,7-10H2,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.9843 kcal/mol

Physical Properties
Molecular Weight: 398.842 g/mol	logS: -4.58918	SlogP: 2.7523	Reactive groups: 0

Topological Properties
Globularity: 0.0472774	Sterimol/B1: 2.5183	Sterimol/B2: 3.5343	Sterimol/B3: 4.76416
Sterimol/B4: 6.81017	Sterimol/L: 18.0125

Surface and Volume Properties
Accessible surface: 592.676	Positive charged surface: 319.973	Negative charged surface: 272.704	Volume: 326.5
Hydrophobic surface: 496.392	Hydrophilic surface: 96.284

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.