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MMsINC code: MMs02783730

Type: Neutral
Formula: C₁₄H₁₁Cl₂N₃O₅S

SMILES:

Clc1cc(Cl)c(S(=O)(=O)N)cc1C(=O)Nc1cc([N+](=O)[O-])ccc1C

InChI:

InChI=1/C14H11Cl2N3O5S/c1-7-2-3-8(19(21)22)4-12(7)18-14(20)9-5-13(25(17,23)24)11(16)6-10(9)15/h2-6H,1H3,(H,18,20)(H2,17,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.7171 kcal/mol

Physical Properties
Molecular Weight: 404.23 g/mol	logS: -6.00076	SlogP: 3.10972	Reactive groups: 0

Topological Properties
Globularity: 0.0459155	Sterimol/B1: 2.1056	Sterimol/B2: 2.33664	Sterimol/B3: 4.22438
Sterimol/B4: 8.41554	Sterimol/L: 15.8818

Surface and Volume Properties
Accessible surface: 572.626	Positive charged surface: 212.251	Negative charged surface: 360.375	Volume: 302.25
Hydrophobic surface: 349.194	Hydrophilic surface: 223.432

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs02783731
PUBCHEM-ZINC01177274