MMsINC Database Search


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MMsINC code: MMs02760449

Type: Neutral
Formula: C₁₄H₁₃F₃N₂O₄S₃

SMILES:

s1c(S(=O)(=O)c2ncc(cc2)C(F)(F)F)ccc1S(=O)(=O)N1CCCC1

InChI:

InChI=1/C14H13F3N2O4S3/c15-14(16,17)10-3-4-11(18-9-10)25(20,21)12-5-6-13(24-12)26(22,23)19-7-1-2-8-19/h3-6,9H,1-2,7-8H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.9957 kcal/mol

Physical Properties
Molecular Weight: 426.46 g/mol	logS: -4.20131	SlogP: 3.0907	Reactive groups: 0

Topological Properties
Globularity: 0.0747188	Sterimol/B1: 2.50223	Sterimol/B2: 4.46547	Sterimol/B3: 4.76872
Sterimol/B4: 5.36763	Sterimol/L: 17.7679

Surface and Volume Properties
Accessible surface: 595.996	Positive charged surface: 264.828	Negative charged surface: 331.168	Volume: 313.875
Hydrophobic surface: 357.863	Hydrophilic surface: 238.133

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	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.