MMsINC Database Search


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MMsINC code: MMs03446128

Type: Neutral
Formula: C₁₂H₁₁ClN₂O₂S

SMILES:

Clc1ncccc1NS(=O)(=O)c1ccc(cc1)C

InChI:

InChI=1/C12H11ClN2O2S/c1-9-4-6-10(7-5-9)18(16,17)15-11-3-2-8-14-12(11)13/h2-8,15H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.8266 kcal/mol

Physical Properties
Molecular Weight: 282.751 g/mol	logS: -3.30805	SlogP: 2.84422	Reactive groups: 0

Topological Properties
Globularity: 0.177696	Sterimol/B1: 3.039	Sterimol/B2: 4.41747	Sterimol/B3: 4.62895
Sterimol/B4: 6.52966	Sterimol/L: 12.0035

Surface and Volume Properties
Accessible surface: 463.804	Positive charged surface: 221.955	Negative charged surface: 241.849	Volume: 237.375
Hydrophobic surface: 366.757	Hydrophilic surface: 97.047

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.