MMsINC Database Search


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MMsINC code: MMs02976306

Type: Neutral
Formula: C₂₀H₂₅N₃O₅S₂

SMILES:

S(=O)(=O)(N(CC(=O)NCCSC(C)(C)C)c1ccccc1)c1ccccc1[N+](=O)[O-]

InChI:

InChI=1/C20H25N3O5S2/c1-20(2,3)29-14-13-21-19(24)15-22(16-9-5-4-6-10-16)30(27,28)18-12-8-7-11-17(18)23(25)26/h4-12H,13-15H2,1-3H3,(H,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=126.985 kcal/mol

Physical Properties
Molecular Weight: 451.568 g/mol	logS: -6.05861	SlogP: 3.438	Reactive groups: 0

Topological Properties
Globularity: 0.0992883	Sterimol/B1: 4.03291	Sterimol/B2: 4.90418	Sterimol/B3: 5.52358
Sterimol/B4: 7.507	Sterimol/L: 16.6733

Surface and Volume Properties
Accessible surface: 698.767	Positive charged surface: 387.347	Negative charged surface: 311.42	Volume: 402.5
Hydrophobic surface: 480.85	Hydrophilic surface: 217.917

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.