MMsINC Database Search


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MMsINC code: MMs02153700

Type: Neutral
Formula: C₁₇H₁₁F₆N₃O₂S₃

SMILES:

s1c(ccc1S(=O)(=O)Nc1cc(cc(c1)C(F)(F)F)C(F)(F)F)-c1nc(SC)ncc1

InChI:

InChI=1/C17H11F6N3O2S3/c1-29-15-24-5-4-12(25-15)13-2-3-14(30-13)31(27,28)26-11-7-9(16(18,19)20)6-10(8-11)17(21,22)23/h2-8,26H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.5262 kcal/mol

Physical Properties
Molecular Weight: 499.48 g/mol	logS: -8.01481	SlogP: 6.3884	Reactive groups: 0

Topological Properties
Globularity: 0.0838186	Sterimol/B1: 3.3387	Sterimol/B2: 3.53119	Sterimol/B3: 5.21986
Sterimol/B4: 7.81869	Sterimol/L: 18.1735

Surface and Volume Properties
Accessible surface: 661.53	Positive charged surface: 234.569	Negative charged surface: 426.962	Volume: 363.5
Hydrophobic surface: 302.046	Hydrophilic surface: 359.484

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: 1	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.