MMsINC Database Search


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MMsINC code: MMs02737655

Type: Neutral
Formula: C₁₈H₁₉N₃O₅S

SMILES:

S(=O)(=O)(N1CCCCC1)c1cc(ccc1)C(=O)Nc1cc([N+](=O)[O-])ccc1

InChI:

InChI=1/C18H19N3O5S/c22-18(19-15-7-5-8-16(13-15)21(23)24)14-6-4-9-17(12-14)27(25,26)20-10-2-1-3-11-20/h4-9,12-13H,1-3,10-11H2,(H,19,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.2634 kcal/mol

Physical Properties
Molecular Weight: 389.432 g/mol	logS: -4.81281	SlogP: 3.0217	Reactive groups: 0

Topological Properties
Globularity: 0.0648722	Sterimol/B1: 2.48421	Sterimol/B2: 4.27543	Sterimol/B3: 4.54006
Sterimol/B4: 7.9452	Sterimol/L: 18.4237

Surface and Volume Properties
Accessible surface: 611.505	Positive charged surface: 322.308	Negative charged surface: 289.197	Volume: 338.5
Hydrophobic surface: 441.292	Hydrophilic surface: 170.213

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.