MMsINC Database Search


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MMsINC code: MMs02877181

Type: Neutral
Formula: C₁₆H₁₂ClFN₂O₂S₂

SMILES:

Clc1ccc(S(=O)(=O)n2nc(cc2SC)-c2ccc(F)cc2)cc1

InChI:

InChI=1/C16H12ClFN2O2S2/c1-23-16-10-15(11-2-6-13(18)7-3-11)19-20(16)24(21,22)14-8-4-12(17)5-9-14/h2-10H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=154.08 kcal/mol

Physical Properties
Molecular Weight: 382.867 g/mol	logS: -6.51899	SlogP: 4.3015	Reactive groups: 0

Topological Properties
Globularity: 0.0785881	Sterimol/B1: 2.49086	Sterimol/B2: 3.39174	Sterimol/B3: 3.8804
Sterimol/B4: 10.8704	Sterimol/L: 13.3427

Surface and Volume Properties
Accessible surface: 567.367	Positive charged surface: 214.096	Negative charged surface: 353.271	Volume: 309.125
Hydrophobic surface: 476.352	Hydrophilic surface: 91.015

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.