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MMsINC code: MMs03134820

Type: Neutral
Formula: C₉H₁₂ClN₃O₄S

SMILES:

Clc1cc(NCCNS(=O)(=O)C)c([N+](=O)[O-])cc1

InChI:

InChI=1/C9H12ClN3O4S/c1-18(16,17)12-5-4-11-8-6-7(10)2-3-9(8)13(14)15/h2-3,6,11-12H,4-5H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.1318 kcal/mol

Physical Properties
Molecular Weight: 293.731 g/mol	logS: -2.51432	SlogP: 1.2093	Reactive groups: 0

Topological Properties
Globularity: 0.0323647	Sterimol/B1: 2.50235	Sterimol/B2: 4.27307	Sterimol/B3: 4.31408
Sterimol/B4: 6.10964	Sterimol/L: 14.5891

Surface and Volume Properties
Accessible surface: 483.037	Positive charged surface: 204.948	Negative charged surface: 278.088	Volume: 229.75
Hydrophobic surface: 305.506	Hydrophilic surface: 177.531

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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: no related molecules available.