MMsINC Database Search


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MMsINC code: MMs02773219

Type: Neutral
Formula: C₁₉H₂₀ClN₃O₅S

SMILES:

Clc1cc([N+](=O)[O-])c(cc1)C(=O)Nc1ccc(S(=O)(=O)N2CCC(CC2)C)c
c1

InChI:

InChI=1/C19H20ClN3O5S/c1-13-8-10-22(11-9-13)29(27,28)16-5-3-15(4-6-16)21-19(24)17-7-2-14(20)12-18(17)23(25)26/h2-7,12-13H,8-11H2,1H3,(H,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.0224 kcal/mol

Physical Properties
Molecular Weight: 437.904 g/mol	logS: -6.06232	SlogP: 3.9211	Reactive groups: 0

Topological Properties
Globularity: 0.0497142	Sterimol/B1: 3.50252	Sterimol/B2: 3.67301	Sterimol/B3: 4.25811
Sterimol/B4: 5.64906	Sterimol/L: 21.1307

Surface and Volume Properties
Accessible surface: 662.232	Positive charged surface: 334.763	Negative charged surface: 327.469	Volume: 369.375
Hydrophobic surface: 489.067	Hydrophilic surface: 173.165

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.