MMsINC Database Search


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MMsINC code: MMs02829291

Type: Neutral
Formula: C₁₆H₁₂Cl₂N₄O₄S

SMILES:

ClC1=C(Cl)C(=O)N(C1=O)c1ccc(S(=O)(=O)Nc2nc(cc(n2)C)C)cc1

InChI:

InChI=1/C16H12Cl2N4O4S/c1-8-7-9(2)20-16(19-8)21-27(25,26)11-5-3-10(4-6-11)22-14(23)12(17)13(18)15(22)24/h3-7H,1-2H3,(H,19,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=16.0238 kcal/mol

Physical Properties
Molecular Weight: 427.268 g/mol	logS: -5.97783	SlogP: 2.67444	Reactive groups: 1

Topological Properties
Globularity: 0.10047	Sterimol/B1: 2.95381	Sterimol/B2: 3.11276	Sterimol/B3: 5.23535
Sterimol/B4: 8.21739	Sterimol/L: 17.2864

Surface and Volume Properties
Accessible surface: 598.136	Positive charged surface: 244.766	Negative charged surface: 353.37	Volume: 333.625
Hydrophobic surface: 420.851	Hydrophilic surface: 177.285

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 6	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.