MMsINC Database Search


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MMsINC code: MMs01527436

Type: Neutral
Formula: C₁₂H₁₂ClN₃O₂S

SMILES:

Clc1ccc(NS(=O)(=O)c2cc(N)c(N)cc2)cc1

InChI:

InChI=1/C12H12ClN3O2S/c13-8-1-3-9(4-2-8)16-19(17,18)10-5-6-11(14)12(15)7-10/h1-7,16H,14-15H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.9223 kcal/mol

Physical Properties
Molecular Weight: 297.766 g/mol	logS: -3.22277	SlogP: 2.3052	Reactive groups: 0

Topological Properties
Globularity: 0.207878	Sterimol/B1: 2.5874	Sterimol/B2: 5.00315	Sterimol/B3: 5.29431
Sterimol/B4: 5.61134	Sterimol/L: 12.5114

Surface and Volume Properties
Accessible surface: 478.131	Positive charged surface: 243.506	Negative charged surface: 234.625	Volume: 248.75
Hydrophobic surface: 289.259	Hydrophilic surface: 188.872

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 2	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.