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MMsINC code: MMs02393012

Type: Neutral
Formula: C₁₁H₁₂Cl₂N₄O₅S

SMILES:

ClC(Cl)C(=O)NC(C(O)c1ccc(S(=O)(=O)N=[N+]=[N-])cc1)CO

InChI:

InChI=1/C11H12Cl2N4O5S/c12-10(13)11(20)15-8(5-18)9(19)6-1-3-7(4-2-6)23(21,22)17-16-14/h1-4,8-10,18-19H,5H2,(H,15,20)/t8-,9+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.7712 kcal/mol

Physical Properties
Molecular Weight: 383.212 g/mol	logS: -2.95595	SlogP: 1.5152	Reactive groups: 1

Topological Properties
Globularity: 0.120245	Sterimol/B1: 2.28651	Sterimol/B2: 4.1739	Sterimol/B3: 4.99956
Sterimol/B4: 7.0006	Sterimol/L: 15.0627

Surface and Volume Properties
Accessible surface: 556.275	Positive charged surface: 196.709	Negative charged surface: 359.566	Volume: 288.75
Hydrophobic surface: 171.051	Hydrophilic surface: 385.224

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 7	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.