MMsINC Database Search


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MMsINC code: MMs01610067

Type: Neutral
Formula: C₁₈H₁₉N₃O₅S

SMILES:

S(=O)(=O)(N1CCN(CC1)C(=O)Cc1ccccc1[N+](=O)[O-])c1ccccc1

InChI:

InChI=1/C18H19N3O5S/c22-18(14-15-6-4-5-9-17(15)21(23)24)19-10-12-20(13-11-19)27(25,26)16-7-2-1-3-8-16/h1-9H,10-14H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.432 kcal/mol

Physical Properties
Molecular Weight: 389.432 g/mol	logS: -4.13346	SlogP: 1.67037	Reactive groups: 0

Topological Properties
Globularity: 0.0778784	Sterimol/B1: 3.18656	Sterimol/B2: 3.52667	Sterimol/B3: 3.90569
Sterimol/B4: 6.08033	Sterimol/L: 17.6259

Surface and Volume Properties
Accessible surface: 605.367	Positive charged surface: 324.825	Negative charged surface: 280.541	Volume: 340.125
Hydrophobic surface: 470.697	Hydrophilic surface: 134.67

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.