MMsINC Database Search


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MMsINC code: MMs02285644

Type: Neutral
Formula: C₁₀H₉ClN₂S

SMILES:

Clc1ccc(NC=2SC(CN=2)=C)cc1

InChI:

InChI=1/C10H9ClN2S/c1-7-6-12-10(14-7)13-9-4-2-8(11)3-5-9/h2-5H,1,6H2,(H,12,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.3967 kcal/mol

Physical Properties
Molecular Weight: 224.715 g/mol	logS: -3.57878	SlogP: 3.3684	Reactive groups: 0

Topological Properties
Globularity: 0.0409864	Sterimol/B1: 2.097	Sterimol/B2: 2.47951	Sterimol/B3: 3.3387
Sterimol/B4: 5.22216	Sterimol/L: 13.6192

Surface and Volume Properties
Accessible surface: 418.631	Positive charged surface: 203.393	Negative charged surface: 215.238	Volume: 200.25
Hydrophobic surface: 294.801	Hydrophilic surface: 123.83

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.