MMsINC Database Search


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MMsINC code: MMs00055501

Type: Neutral
Formula: C₁₂H₉Cl₃N₂OS₂

SMILES:

ClC(Cl)(Cl)c1onc(n1)-c1ccc(cc1)C1SCCS1

InChI:

InChI=1/C12H9Cl3N2OS2/c13-12(14,15)11-16-9(17-18-11)7-1-3-8(4-2-7)10-19-5-6-20-10/h1-4,10H,5-6H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.5659 kcal/mol

Physical Properties
Molecular Weight: 367.708 g/mol	logS: -7.55194	SlogP: 5.4489	Reactive groups: 0

Topological Properties
Globularity: 0.0292134	Sterimol/B1: 2.53748	Sterimol/B2: 3.6205	Sterimol/B3: 3.68383
Sterimol/B4: 6.54882	Sterimol/L: 16.7772

Surface and Volume Properties
Accessible surface: 541.082	Positive charged surface: 188.747	Negative charged surface: 352.336	Volume: 281.375
Hydrophobic surface: 244.097	Hydrophilic surface: 296.985

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.