MMsINC Database Search


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MMsINC code: MMs02773111

Type: Neutral
Formula: C₁₉H₂₀ClN₃O₅S

SMILES:

Clc1cc([N+](=O)[O-])ccc1C(=O)Nc1ccc(S(=O)(=O)N2CCC(CC2)C)cc1

InChI:

InChI=1/C19H20ClN3O5S/c1-13-8-10-22(11-9-13)29(27,28)16-5-2-14(3-6-16)21-19(24)17-7-4-15(23(25)26)12-18(17)20/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)=91.7224 kcal/mol

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

Topological Properties
Globularity: 0.0459205	Sterimol/B1: 2.36202	Sterimol/B2: 3.48304	Sterimol/B3: 5.13578
Sterimol/B4: 6.00142	Sterimol/L: 21.327

Surface and Volume Properties
Accessible surface: 664.286	Positive charged surface: 331.94	Negative charged surface: 332.346	Volume: 369.375
Hydrophobic surface: 479.733	Hydrophilic surface: 184.553

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.