MMsINC Database Search


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MMsINC code: MMs02664823

Type: Neutral
Formula: C₁₂H₁₁ClN₂O₂S

SMILES:

Clc1ccc(S(=O)(=O)Nc2ncccc2)cc1C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=20.2739 kcal/mol

Physical Properties
Molecular Weight: 282.751 g/mol	logS: -2.9946	SlogP: 2.84422	Reactive groups: 0

Topological Properties
Globularity: 0.151847	Sterimol/B1: 2.35194	Sterimol/B2: 4.30727	Sterimol/B3: 5.01155
Sterimol/B4: 5.58579	Sterimol/L: 12.7293

Surface and Volume Properties
Accessible surface: 462.468	Positive charged surface: 221.22	Negative charged surface: 241.248	Volume: 239.125
Hydrophobic surface: 370.399	Hydrophilic surface: 92.069

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.