MMsINC Database Search


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MMsINC code: MMs03219970

Type: Neutral
Formula: C₁₅H₁₀Cl₂N₄O₂S

SMILES:

Clc1cc(ccc1)-c1oc(SCC(=O)Nc2ncc(Cl)cc2)nn1

InChI:

InChI=1/C15H10Cl2N4O2S/c16-10-3-1-2-9(6-10)14-20-21-15(23-14)24-8-13(22)19-12-5-4-11(17)7-18-12/h1-7H,8H2,(H,18,19,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.867 kcal/mol

Physical Properties
Molecular Weight: 381.243 g/mol	logS: -7.49318	SlogP: 4.1692	Reactive groups: 0

Topological Properties
Globularity: 0.00175327	Sterimol/B1: 2.23101	Sterimol/B2: 2.51774	Sterimol/B3: 2.6207
Sterimol/B4: 6.00621	Sterimol/L: 21.5523

Surface and Volume Properties
Accessible surface: 607.497	Positive charged surface: 263.352	Negative charged surface: 344.145	Volume: 309
Hydrophobic surface: 443.654	Hydrophilic surface: 163.843

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.