MMsINC Database Search


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MMsINC code: MMs01278453

Type: Neutral
Formula: C₁₈H₁₈ClN₃O₅S

SMILES:

Clc1ccc(nc1)NC(=O)COC(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1

InChI:

InChI=1/C18H18ClN3O5S/c19-14-5-8-16(20-11-14)21-17(23)12-27-18(24)13-3-6-15(7-4-13)28(25,26)22-9-1-2-10-22/h3-8,11H,1-2,9-10,12H2,(H,20,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.6827 kcal/mol

Physical Properties
Molecular Weight: 423.877 g/mol	logS: -4.01639	SlogP: 2.315	Reactive groups: 0

Topological Properties
Globularity: 0.0399497	Sterimol/B1: 2.47876	Sterimol/B2: 4.20486	Sterimol/B3: 4.22234
Sterimol/B4: 7.66315	Sterimol/L: 20.3302

Surface and Volume Properties
Accessible surface: 676.597	Positive charged surface: 392.247	Negative charged surface: 284.35	Volume: 360.125
Hydrophobic surface: 517.466	Hydrophilic surface: 159.131

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.