MMsINC Database Search


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MMsINC code: MMs02206729

Type: Neutral
Formula: C₂₀H₂₃N₃O₆S

SMILES:

S(=O)(=O)(N1CCCCC1)c1ccc(cc1)C(=O)Nc1ccc(OCC)cc1[N+](=O)[O-]

InChI:

InChI=1/C20H23N3O6S/c1-2-29-16-8-11-18(19(14-16)23(25)26)21-20(24)15-6-9-17(10-7-15)30(27,28)22-12-4-3-5-13-22/h6-11,14H,2-5,12-13H2,1H3,(H,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.5926 kcal/mol

Physical Properties
Molecular Weight: 433.485 g/mol	logS: -5.1904	SlogP: 3.4204	Reactive groups: 0

Topological Properties
Globularity: 0.0280377	Sterimol/B1: 3.19078	Sterimol/B2: 3.56106	Sterimol/B3: 4.93031
Sterimol/B4: 6.42614	Sterimol/L: 21.8019

Surface and Volume Properties
Accessible surface: 686.915	Positive charged surface: 399.481	Negative charged surface: 287.433	Volume: 379.25
Hydrophobic surface: 501.687	Hydrophilic surface: 185.228

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.