MMsINC Database Search


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MMsINC code: MMs00148473

Type: Neutral
Formula: C₂₃H₂₁N₃O₅S

SMILES:

S(=O)(=O)(N(CC(=O)N1CCc2c(C1)cccc2)c1cc([N+](=O)[O-])ccc1)c1
ccccc1

InChI:

InChI=1/C23H21N3O5S/c27-23(24-14-13-18-7-4-5-8-19(18)16-24)17-25(20-9-6-10-21(15-20)26(28)29)32(30,31)22-11-2-1-3-12-22/h1-12,15H,13-14,16-17H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=124.719 kcal/mol

Physical Properties
Molecular Weight: 451.503 g/mol	logS: -5.93088	SlogP: 3.64137	Reactive groups: 0

Topological Properties
Globularity: 0.126616	Sterimol/B1: 3.02864	Sterimol/B2: 3.40638	Sterimol/B3: 5.51472
Sterimol/B4: 10.2881	Sterimol/L: 16.7147

Surface and Volume Properties
Accessible surface: 672.233	Positive charged surface: 330.423	Negative charged surface: 341.81	Volume: 398.625
Hydrophobic surface: 527.39	Hydrophilic surface: 144.843

Pharmacophoric Properties
Hydrogen bond donors: 0	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.