MMsINC Database Search


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MMsINC code: MMs01527174

Type: Neutral
Formula: C₁₂H₁₂ClN₃O₂S

SMILES:

Clc1ccccc1NS(=O)(=O)c1cc(N)c(N)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.0901 kcal/mol

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

Topological Properties
Globularity: 0.226294	Sterimol/B1: 2.7643	Sterimol/B2: 3.6262	Sterimol/B3: 5.2903
Sterimol/B4: 6.83821	Sterimol/L: 11.4082

Surface and Volume Properties
Accessible surface: 467.006	Positive charged surface: 236.14	Negative charged surface: 230.866	Volume: 248.875
Hydrophobic surface: 286.843	Hydrophilic surface: 180.163

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.