MMsINC Database Search


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MMsINC code: MMs00274442

Type: Neutral
Formula: C₁₂H₁₃Cl₂N₃OS

SMILES:

Clc1cc(Cl)ccc1OCCCC1=NNC(=S)N1C

InChI:

InChI=1/C12H13Cl2N3OS/c1-17-11(15-16-12(17)19)3-2-6-18-10-5-4-8(13)7-9(10)14/h4-5,7H,2-3,6H2,1H3,(H,16,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.7939 kcal/mol

Physical Properties
Molecular Weight: 318.228 g/mol	logS: -4.69156	SlogP: 3.2858	Reactive groups: 0

Topological Properties
Globularity: 0.0122558	Sterimol/B1: 2.24312	Sterimol/B2: 2.37465	Sterimol/B3: 2.37728
Sterimol/B4: 6.79481	Sterimol/L: 18.6046

Surface and Volume Properties
Accessible surface: 546.759	Positive charged surface: 266.427	Negative charged surface: 280.332	Volume: 270.625
Hydrophobic surface: 406.246	Hydrophilic surface: 140.513

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.