MMsINC Database Search


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MMsINC code: MMs01529073

Type: Neutral
Formula: C₁₃H₁₇ClN₂O₄S

SMILES:

Clc1ccc(S(=O)(=O)N2CC(CC(C2)C)C)cc1[N+](=O)[O-]

InChI:

InChI=1/C13H17ClN2O4S/c1-9-5-10(2)8-15(7-9)21(19,20)11-3-4-12(14)13(6-11)16(17)18/h3-4,6,9-10H,5,7-8H2,1-2H3/t9-,10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.6533 kcal/mol

Physical Properties
Molecular Weight: 332.808 g/mol	logS: -3.98065	SlogP: 2.9148	Reactive groups: 0

Topological Properties
Globularity: 0.231227	Sterimol/B1: 2.48478	Sterimol/B2: 2.99425	Sterimol/B3: 5.91684
Sterimol/B4: 7.11851	Sterimol/L: 12.5513

Surface and Volume Properties
Accessible surface: 512.172	Positive charged surface: 254.33	Negative charged surface: 257.841	Volume: 278.25
Hydrophobic surface: 339.562	Hydrophilic surface: 172.61

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.