MMsINC Database Search


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MMsINC code: MMs00140928

Type: Neutral
Formula: C₁₃H₈Cl₂N₄S

SMILES:

Clc1cc(Cl)ccc1-c1nc(sc1)Nc1ncccn1

InChI:

InChI=1/C13H8Cl2N4S/c14-8-2-3-9(10(15)6-8)11-7-20-13(18-11)19-12-16-4-1-5-17-12/h1-7H,(H,16,17,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.1921 kcal/mol

Physical Properties
Molecular Weight: 323.207 g/mol	logS: -5.84493	SlogP: 4.6505	Reactive groups: 0

Topological Properties
Globularity: 0.0202428	Sterimol/B1: 2.79719	Sterimol/B2: 3.26168	Sterimol/B3: 3.57123
Sterimol/B4: 4.58948	Sterimol/L: 17.4546

Surface and Volume Properties
Accessible surface: 511.876	Positive charged surface: 247.377	Negative charged surface: 264.499	Volume: 264.875
Hydrophobic surface: 442.698	Hydrophilic surface: 69.178

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.