MMsINC Database Search


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MMsINC code: MMs02584676

Type: Neutral
Formula: C₁₆H₁₃ClF₃NO₂S₂

SMILES:

Clc1cc(ccc1)C1SCCN1S(=O)(=O)c1cc(ccc1)C(F)(F)F

InChI:

InChI=1/C16H13ClF3NO2S2/c17-13-5-1-3-11(9-13)15-21(7-8-24-15)25(22,23)14-6-2-4-12(10-14)16(18,19)20/h1-6,9-10,15H,7-8H2/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.1716 kcal/mol

Physical Properties
Molecular Weight: 407.864 g/mol	logS: -5.87863	SlogP: 5.2021	Reactive groups: 0

Topological Properties
Globularity: 0.105836	Sterimol/B1: 2.86589	Sterimol/B2: 4.19857	Sterimol/B3: 4.22702
Sterimol/B4: 7.08691	Sterimol/L: 15.4304

Surface and Volume Properties
Accessible surface: 569.608	Positive charged surface: 213.458	Negative charged surface: 356.15	Volume: 316.875
Hydrophobic surface: 383.548	Hydrophilic surface: 186.06

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.