MMsINC Database Search


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MMsINC code: MMs00019645

Type: Neutral
Formula: C₇H₆Cl₂N₂S

SMILES:

Clc1cc(NC(=S)N)cc(Cl)c1

InChI:

InChI=1/C7H6Cl2N2S/c8-4-1-5(9)3-6(2-4)11-7(10)12/h1-3H,(H3,10,11,12)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.9578 kcal/mol

Physical Properties
Molecular Weight: 221.111 g/mol	logS: -4.03783	SlogP: 2.6489	Reactive groups: 0

Topological Properties
Globularity: 0.0350583	Sterimol/B1: 2.45282	Sterimol/B2: 3.0111	Sterimol/B3: 3.56247
Sterimol/B4: 6.30821	Sterimol/L: 11.0179

Surface and Volume Properties
Accessible surface: 382.886	Positive charged surface: 138.086	Negative charged surface: 244.8	Volume: 174.125
Hydrophobic surface: 234.718	Hydrophilic surface: 148.168

Pharmacophoric Properties
Hydrogen bond donors: 2	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.