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MMsINC code: MMs03538865

Type: Neutral
Formula: C₁₀H₁₃ClN₂O₄S

SMILES:

Clc1ccc(cc1)C(=O)NNCCCS(O)(=O)=O

InChI:

InChI=1/C10H13ClN2O4S/c11-9-4-2-8(3-5-9)10(14)13-12-6-1-7-18(15,16)17/h2-5,12H,1,6-7H2,(H,13,14)(H,15,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.5436 kcal/mol

Physical Properties
Molecular Weight: 292.743 g/mol	logS: -2.18491	SlogP: 0.2866	Reactive groups: 0

Topological Properties
Globularity: 0.015061	Sterimol/B1: 2.75486	Sterimol/B2: 3.04171	Sterimol/B3: 3.05114
Sterimol/B4: 5.32063	Sterimol/L: 18.1966

Surface and Volume Properties
Accessible surface: 504.807	Positive charged surface: 236.18	Negative charged surface: 268.627	Volume: 239.625
Hydrophobic surface: 315.146	Hydrophilic surface: 189.661

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

MMs03538866
PUBCHEM-ZINC06092713