MMsINC Database Search


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MMsINC code: MMs03791471

Type: Neutral
Formula: C₁₂H₁₁ClN₂O₂S

SMILES:

Clc1ccccc1CNS(=O)(=O)c1cccnc1

InChI:

InChI=1/C12H11ClN2O2S/c13-12-6-2-1-4-10(12)8-15-18(16,17)11-5-3-7-14-9-11/h1-7,9,15H,8H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=13.1121 kcal/mol

Physical Properties
Molecular Weight: 282.751 g/mol	logS: -2.46691	SlogP: 2.4799	Reactive groups: 0

Topological Properties
Globularity: 0.0956237	Sterimol/B1: 3.27714	Sterimol/B2: 3.90568	Sterimol/B3: 4.63535
Sterimol/B4: 5.05919	Sterimol/L: 13.9944

Surface and Volume Properties
Accessible surface: 465.609	Positive charged surface: 232.478	Negative charged surface: 233.131	Volume: 241.75
Hydrophobic surface: 366.069	Hydrophilic surface: 99.54

Pharmacophoric Properties
Hydrogen bond donors: 1	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.