MMsINC Database Search


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MMsINC code: MMs01610892

Type: Neutral
Formula: C₂₀H₂₃N₃O₅S

SMILES:

S(=O)(=O)(N1CCN(CC1)C(=O)Cc1ccccc1[N+](=O)[O-])c1ccc(cc1C)C

InChI:

InChI=1/C20H23N3O5S/c1-15-7-8-19(16(2)13-15)29(27,28)22-11-9-21(10-12-22)20(24)14-17-5-3-4-6-18(17)23(25)26/h3-8,13H,9-12,14H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=133.051 kcal/mol

Physical Properties
Molecular Weight: 417.486 g/mol	logS: -4.76785	SlogP: 2.28721	Reactive groups: 0

Topological Properties
Globularity: 0.0823181	Sterimol/B1: 3.08502	Sterimol/B2: 3.61066	Sterimol/B3: 4.67541
Sterimol/B4: 6.80522	Sterimol/L: 18.8613

Surface and Volume Properties
Accessible surface: 640.714	Positive charged surface: 354.083	Negative charged surface: 286.631	Volume: 369.625
Hydrophobic surface: 507.693	Hydrophilic surface: 133.021

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.