MMsINC Database Search


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MMsINC code: MMs02776072

Type: Neutral
Formula: C₂₁H₁₈ClN₃O₅S

SMILES:

Clc1cc([N+](=O)[O-])ccc1C(=O)Nc1ccc(S(=O)(=O)NCCc2ccccc2)cc1

InChI:

InChI=1/C21H18ClN3O5S/c22-20-14-17(25(27)28)8-11-19(20)21(26)24-16-6-9-18(10-7-16)31(29,30)23-13-12-15-4-2-1-3-5-15/h1-11,14,23H,12-13H2,(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.0585 kcal/mol

Physical Properties
Molecular Weight: 459.91 g/mol	logS: -6.54674	SlogP: 4.02147	Reactive groups: 0

Topological Properties
Globularity: 0.0352288	Sterimol/B1: 2.4779	Sterimol/B2: 3.55205	Sterimol/B3: 3.62477
Sterimol/B4: 9.55414	Sterimol/L: 20.6981

Surface and Volume Properties
Accessible surface: 712.925	Positive charged surface: 316.681	Negative charged surface: 396.244	Volume: 388.625
Hydrophobic surface: 518.986	Hydrophilic surface: 193.939

Pharmacophoric Properties
Hydrogen bond donors: 2	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.