MMsINC Database Search


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MMsINC code: MMs02508121

Type: Neutral
Formula: C₁₃H₁₁ClF₂N₂O₂S₂

SMILES:

ClC(S(Nc1ccccc1)=NS(=O)(=O)c1ccccc1)(F)F

InChI:

InChI=1/C13H11ClF2N2O2S2/c14-13(15,16)21(17-11-7-3-1-4-8-11)18-22(19,20)12-9-5-2-6-10-12/h1-10H,(H,17,18)/t21-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.18 kcal/mol

Physical Properties
Molecular Weight: 364.824 g/mol	logS: -5.605	SlogP: 4.5184	Reactive groups: 0

Topological Properties
Globularity: 0.087389	Sterimol/B1: 2.93779	Sterimol/B2: 3.95396	Sterimol/B3: 4.00454
Sterimol/B4: 6.8144	Sterimol/L: 15.0184

Surface and Volume Properties
Accessible surface: 538.209	Positive charged surface: 218.511	Negative charged surface: 319.698	Volume: 283
Hydrophobic surface: 372.397	Hydrophilic surface: 165.812

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 0	Acid groups: 3	Basic groups: 1
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.