MMsINC Database Search


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MMsINC code: MMs02393010

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-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.087 kcal/mol

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

Topological Properties
Globularity: 0.124467	Sterimol/B1: 2.20263	Sterimol/B2: 2.74053	Sterimol/B3: 4.30017
Sterimol/B4: 8.46308	Sterimol/L: 15.0696

Surface and Volume Properties
Accessible surface: 542.159	Positive charged surface: 204.77	Negative charged surface: 337.389	Volume: 286.875
Hydrophobic surface: 180.252	Hydrophilic surface: 361.907

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.