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MMsINC code: MMs03537858

Type: Neutral
Formula: C₁₆H₁₁ClN₂O₅S

SMILES:

Clc1cc(N=Nc2c3c(cc(S(O)(=O)=O)cc3)ccc2O)c(O)cc1

InChI:

InChI=1/C16H11ClN2O5S/c17-10-2-6-14(20)13(8-10)18-19-16-12-4-3-11(25(22,23)24)7-9(12)1-5-15(16)21/h1-8,20-21H,(H,22,23,24)/b19-18+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.3088 kcal/mol

Physical Properties
Molecular Weight: 378.792 g/mol	logS: -5.21602	SlogP: 4.0008	Reactive groups: 0

Topological Properties
Globularity: 0.00975808	Sterimol/B1: 2.76802	Sterimol/B2: 2.86377	Sterimol/B3: 3.08549
Sterimol/B4: 8.67077	Sterimol/L: 16.4288

Surface and Volume Properties
Accessible surface: 571.5	Positive charged surface: 233.947	Negative charged surface: 326.482	Volume: 301.125
Hydrophobic surface: 378.907	Hydrophilic surface: 192.593

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 7	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

MMs03537859
PUBCHEM-ZINC06091798