MMsINC Database Search


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MMsINC code: MMs00187528

Type: Neutral
Formula: C₂₀H₂₃N₃O₅S

SMILES:

S(=O)(=O)(N(CC(=O)N1CCCCCC1)c1cc([N+](=O)[O-])ccc1)c1ccccc1

InChI:

InChI=1/C20H23N3O5S/c24-20(21-13-6-1-2-7-14-21)16-22(17-9-8-10-18(15-17)23(25)26)29(27,28)19-11-4-3-5-12-19/h3-5,8-12,15H,1-2,6-7,13-14,16H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.919 kcal/mol

Physical Properties
Molecular Weight: 417.486 g/mol	logS: -4.93503	SlogP: 3.1927	Reactive groups: 0

Topological Properties
Globularity: 0.107533	Sterimol/B1: 2.46902	Sterimol/B2: 3.06148	Sterimol/B3: 4.93608
Sterimol/B4: 11.63	Sterimol/L: 14.5963

Surface and Volume Properties
Accessible surface: 628.893	Positive charged surface: 336.327	Negative charged surface: 292.566	Volume: 370.875
Hydrophobic surface: 488.886	Hydrophilic surface: 140.007

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.