MMsINC Database Search


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MMsINC code: MMs00356046

Type: Neutral
Formula: C₁₁H₁₃ClN₂O₄S

SMILES:

Clc1ccc([N+](=O)[O-])cc1S(=O)(=O)N1CCCCC1

InChI:

InChI=1/C11H13ClN2O4S/c12-10-5-4-9(14(15)16)8-11(10)19(17,18)13-6-2-1-3-7-13/h4-5,8H,1-3,6-7H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.524 kcal/mol

Physical Properties
Molecular Weight: 304.754 g/mol	logS: -3.57711	SlogP: 2.4228	Reactive groups: 0

Topological Properties
Globularity: 0.090874	Sterimol/B1: 2.65695	Sterimol/B2: 3.85934	Sterimol/B3: 4.80452
Sterimol/B4: 5.2314	Sterimol/L: 13.9966

Surface and Volume Properties
Accessible surface: 460.893	Positive charged surface: 222.738	Negative charged surface: 238.155	Volume: 241.875
Hydrophobic surface: 326.564	Hydrophilic surface: 134.329

Pharmacophoric Properties
Hydrogen bond donors: 0	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.