MMsINC Database Search


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MMsINC code: MMs00047990

Type: Neutral
Formula: C₇H₅Cl₂NS

SMILES:

Clc1c(cccc1Cl)C(=S)N

InChI:

InChI=1/C7H5Cl2NS/c8-5-3-1-2-4(6(5)9)7(10)11/h1-3H,(H2,10,11)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.8363 kcal/mol

Physical Properties
Molecular Weight: 206.096 g/mol	logS: -4.15897	SlogP: 2.6276	Reactive groups: 0

Topological Properties
Globularity: 0.00107836	Sterimol/B1: 2.17197	Sterimol/B2: 2.49403	Sterimol/B3: 2.52321
Sterimol/B4: 6.38667	Sterimol/L: 10.1839

Surface and Volume Properties
Accessible surface: 344.471	Positive charged surface: 122.321	Negative charged surface: 222.149	Volume: 162.875
Hydrophobic surface: 227.689	Hydrophilic surface: 116.782

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.